Dr. Marc Zimmermann's Top Recommendations

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	The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification [My Copy] J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 47-58. by A. Schuffenhauer, P. Ertl, S. Roggo, S. Wetzel, M. A. Koch, H. Waldmann posted by 6 people sschurer jerome mdimmic dgruiz JALumley sithmein
	Integrating molecular design resources within modern drug discovery research: the Roche experience. [My Copy] Drug Discov Today, Vol. 11, No. 7-8. (April 2006), pp. 326-333. by M. Stahl, W. Guba, M. Kansy posted by 5 people klexa JALumley sschurer BragilMassoud daevans
	ROC Graphs: Notes and Practical Considerations for Researchers [My Copy] (2004) by Tom F. Tom posted by 3 people q_w_e_r_t_y dominik_schmidt Mohan-S
	Information extraction technologies for the life science industry [My Copy] Drug Discovery Today: Technologies, Vol. 2, No. 3. ( 2005), pp. 217-224. by Juliane Fluck, Marc Zimmermann, Günther Kurapkat, Martin Hofmann posted by 2 people q_w_e_r_t_y irenas
	Image Mining: Issues, Frameworks and Techniques [My Copy] (2001) by J. Zhang, W. Hsu, M. Lee posted by 2 people q_w_e_r_t_y bluestan
	Web Metasearch: Rank vs. Score Based Rank Aggregation Methods [My Copy] by Elena M. Renda, Umberto Straccia posted by 3 people q_w_e_r_t_y lillejul L3S
	On the Application of Voronoi Diagrams to Page Segmentation [My Copy] by Koichi K. Motoi posted by 2 people q_w_e_r_t_y mflash
	The Principle of Minimum Chemical Distance (PMCD) [My Copy] Angewandte Chemie International Edition in English, Vol. 19, No. 7. (1980), pp. 495-505. by Clemens Jochum, Johann Gasteiger, Ivar Ugi posted by 4 people q_w_e_r_t_y BragilMassoud apostola jcrab
	An introduction to ROC analysis [My Copy] Pattern Recogn. Lett. In ROC Analysis in Pattern Recognition, Vol. 27, No. 8. (June 2006), pp. 861-874. by Tom Fawcett posted by 42 people singhsh TLVincent module qluo q_w_e_r_t_y makrehchi Borelli mthomure sbarthelme jjrodriguez cen4ik jmetzen MosesCheckley ldietz vavi dquest sdvillal xiaoyan2006 dwf camu schlauchi vmoa drivard nklee imrchen kmdaily gsiwo Bioinformatics Crypto VT_DLRL Randomness LIVIA tgyork idonaldson BergmanLab napvasconcelos cdeane haiyeong AbnerCYH isimpson guhjy nherveg
	Machine Learning [My Copy] (01 March 1997) by Tom M. Mitchell posted by 45 people gavin1332 gagliol pinventado q_w_e_r_t_y librain gabriprat gokopal fiacobelli bgibson zhanwei agogoh3 ogenex TKU_CS DB Lab imrchen gr650 ianwelch frohike misovalko harperf lrozo pdlug yaroslavvb jelsas kmregan carueda jounih buescher76 mthomure hansjoergmueller brunomelo cerkut jvangael ajylha girschick AI RiSE contact-id zchen teesid dquercia robotact jdu sfeige bundschu markusd
	Chemical space of orally active compounds [My Copy] Chemometrics and Intelligent Laboratory Systems, Vol. 84, No. 1-2. (01 December 2006), pp. 134-141. by S. Matero, M. Lahtelakakkonen, O. Korhonen, J. Ketolainen, R. Lappalainen, A. Poso
	A New Mechanism of Phosphoregulation in Signal Transduction Pathways [My Copy] Sci. Signal., Vol. 2, No. 96. (10 November 2009), pe71. by Kirsten Jung, Heinrich Jung
	Applications of Orthogonal “Click” Chemistries in the Synthesis of Functional Soft Materials [My Copy] Chemical Reviews, Vol. 109, No. 11. (11 November 2009), pp. 5620-5686. by Rhiannon K. Iha, Karen L. Wooley, Andreas M. Nyström, Daniel J. Burke, Matthew J. Kade, Craig J. Hawker
	Predicting new molecular targets for known drugs [My Copy] Nature, Vol. 462, No. 7270. (01 November 2009), pp. 175-181. by Michael J. Keiser, Vincent Setola, John J. Irwin, et al.Christian Laggner, Atheir I. Abbas, Sandra J. Hufeisen, Niels H. Jensen, Michael B. Kuijer, Roberto C. Matos, Thuy B. Tran, Ryan Whaley, Richard A. Glennon, Jerome Hert, Kelan L. H. Thomas, Douglas D. Edwards, Brian K. Shoichet, Bryan L. Roth posted by 16 people venancio okapi Journal picks ahmetbakan zufar pablocarb zwang TRHvidsten phoenixzxl qshao Yanno mnishimu tmmurali sjcockell seb1 abhishek_tiwari
	Targeting protein kinases in central nervous system disorders [My Copy] Nature Reviews Drug Discovery, Vol. 8, No. 11. (01 November 2009), pp. 892-909. by Laura K. Chico, Linda J. Van Eldik, D. Martin Watterson posted by 3 people renatomilani kokphinchooi TimRooney
	Computer-aided design of functional protein interactions [My Copy] Nature Chemical Biology, Vol. 5, No. 11. (19 October 2009), pp. 797-807. by Daniel J. Mandell, Tanja Kortemme posted by 6 people Orengo Group Journal Picks robertrentzsch Chang group cchang pablocarb flbarroso
	Let’s not forget tautomers [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 10. (1 October 2009), pp. 693-704. by Yvonne Martin
	Synthesis and Biological Evaluation of Bupropion Analogues as Potential Pharmacotherapies for Cocaine Addiction [My Copy] Journal of Medicinal Chemistry, Vol. 0, No. 0. (0000) by F. Ivy Carroll, Bruce E. Blough, Philip Abraham, et al.Andrew C. Mills, J. Ashley Holleman, Scott A. Wolckenhauer, Ann M. Decker, Antonio Landavazo, K. Timothy McElroy, Hernán A. Navarro, Michael B. Gatch, Michael J. Forster
	Kinase Inhibitor Data Modeling and de Novo Inhibitor Design with Fragment Approaches [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 20. (22 October 2009), pp. 6456-6466. by Michal Vieth, Jon Erickson, Jibo Wang, et al.Yue Webster, Mary Mader, Richard Higgs, Ian Watson posted by 1 person GermanErlenkamp
	Fast screening of protein surfaces using geometric invariant fingerprints [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 39. (29 September 2009), pp. 16622-16626. by Shuangye Yin, Elizabeth A. Proctor, Alexey A. Lugovskoy, Nikolay V. Dokholyan posted by 1 person pmung
	Soluble epoxide hydrolase as a therapeutic target for cardiovascular diseases [My Copy] Nature Reviews Drug Discovery, Vol. 8, No. 10. (01 October 2009), pp. 794-805. by John D. Imig, Bruce D. Hammock
	A new approach for developing anti-malarial agents [My Copy] Drug Discovery Today (23 June 2009) by Michael A. Walker
	Molecular similarity including chirality [My Copy] Journal of Molecular Graphics and Modelling, Vol. 28, No. 4. (16 November 2009), pp. 368-370. by M. Stuart Armstrong, Garrett M. Morris, Paul W. Finn, Raman Sharma, W. Graham Richards posted by 1 person carlosjavierna
	Structural biology in drug design: selective protein kinase inhibitors [My Copy] Drug Discovery Today, Vol. 7, No. 11. (6 May 2002), pp. 601-611. by G. Scapin
	Inhibitors selective for mycobacterial versus human proteasomes [My Copy] Nature, Vol. advance online publication (16 September 2009) by Gang Lin, Dongyang Li, Luiz P. de Carvalho, et al.Haiteng Deng, Hui Tao, Guillaume Vogt, Kangyun Wu, Jean Schneider, Tamutenda Chidawanyika, J. David Warren, Huilin Li, Carl Nathan
	PubChem as a Source of Polypharmacology [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Bin Chen, David Wild, Rajarshi Guha
	Mycobacterial Ser/Thr protein kinases and phosphatases: Physiological roles and therapeutic potential [My Copy] Biochimica et Biophysica Acta (BBA) - Proteins & Proteomics, Vol. 1784, No. 1. (January 2008), pp. 193-202. by Annemarie Wehenkel, Marco Bellinzoni, Martin Graña, et al.Rosario Duran, Andrea Villarino, Pablo Fernandez, Gwénaëlle Andre-Leroux, Patrick England, Howard Takiff, Carlos Cerveñansky
	A novel drug discovery concept for tuberculosis: Inhibition of bacterial and host cell signalling [My Copy] Immunology Letters, Vol. 116, No. 2. (15 March 2008), pp. 225-231. by R. Szekely
	Molecular dynamics simulations of the conformational changes in signal transducers and activators of transcription, Stat1 and Stat3 [My Copy] Journal of Molecular Graphics and Modelling, Vol. 28, No. 4. (06 November 2009), pp. 347-356. by Jianping Lin, Ralf Buettner, Yate-Ching Yuan, et al.Richard Yip, David Horne, Richard Jove, Nagarajan Vaidehi posted by 1 person carlosjavierna
	Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F [My Copy] Journal of Chemical Information and Modeling, Vol. 48, No. 5. (1 May 2008), pp. 997-1013. by Xiang S. Wang, Hao Tang, Alexander Golbraikh, Alexander Tropsha
	Induced-fit docking studies of the active and inactive states of protein tyrosine kinases [My Copy] Journal of Molecular Graphics and Modelling, Vol. 28, No. 4. (31 November 2009), pp. 336-346. by Haizhen Zhong, Ly M. Tran, Jenna L. Stang posted by 1 person carlosjavierna
	Ligand mapping on protein surfaces by the 3D-RISM theory: toward computational fragment-based drug design. [My Copy] Journal of the American Chemical Society, Vol. 131, No. 34. (2 September 2009), pp. 12430-12440. by Takashi Imai, Koji Oda, Andriy Kovalenko, Fumio Hirata, Akinori Kidera posted by 2 people somak oteri
	Automated Docking Screens: A Feasibility Study [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 18. (24 September 2009), pp. 5712-5720. by John J. Irwin, Brian K. Shoichet, Michael M. Mysinger, et al.Niu Huang, Francesco Colizzi, Pascal Wassam, Yiqun Cao posted by 3 people k8jbd operon npt11tpn
	Divergent Modes of Enzyme Inhibition in a Homologous Structure−Activity Series [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 16. (27 August 2009), pp. 5005-5008. by Rafaela S. Ferreira, Clifford Bryant, Kenny K. H. Ang, James H. McKerrow, Brian K. Shoichet, Adam R. Renslo posted by 2 people k8jbd anwazo
	Discovery of a Highly Potent, Selective, and Bioavailable Soluble Epoxide Hydrolase Inhibitor with Excellent Ex Vivo Target Engagement [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 16. (27 August 2009), pp. 5009-5012. by Hong C. Shen, Fa-Xiang Ding, Siyi Wang, et al.Qiaolin Deng, Xiaoping Zhang, Yuli Chen, Gaochao Zhou, Suoyu Xu, Hsuan-Shen Chen, Xinchun Tong, Vincent Tong, Kaushik Mitra, Sanjeev Kumar, Christine Tsai, Andra S. Stevenson, Lee-Yuh Pai, Magdalena Alonso-Galicia, Xiaoli Chen, Stephen M. Soisson, Sophie Roy, Bei Zhang, James R. Tata, Joel P. Berger, Steven L. Colletti
	14,15-Epoxyeicosa-5,8,11-trienoic Acid (14,15-EET) Surrogates Containing Epoxide Bioisosteres: Influence upon Vascular Relaxation and Soluble Epoxide Hydrolase Inhibition [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 16. (27 August 2009), pp. 5069-5075. by J. R. Falck, Ravinder Kodela, Rajkumar Manne, et al.Krishnam R. Atcha, Narender Puli, Narsimhaswamy Dubasi, Vijay L. Manthati, Jorge H. Capdevila, Xiu-Yu Yi, Daniel H. Goldman, Christophe Morisseau, Bruce D. Hammock, William B. Campbell
	Evaluation of Virtual Screening as a Tool for Chemical Genetic Applications [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 9. (28 September 2009), pp. 2082-2091. by Valérie Campagna-Slater, Matthieu Schapira posted by 1 person reyez
	The Challenge of Atropisomerism in Drug Discovery13 [My Copy] Angewandte Chemie International Edition, Vol. 48, No. 35. (2009), pp. 6398-6401. by Jonathan Clayden, Wesley j, Paul j, Steven r
	The intrinsic dynamics of enzymes plays a dominant role in determining the structural changes induced upon inhibitor binding [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 34. (25 August 2009), pp. 14349-14354. by Ahmet Bakan, Ivet Bahar posted by 7 people ahmetbakan apaydin anuragsethi McCammon jmccammon okapi boris_aguilar
	Strategic Reading, Ontologies, and the Future of Scientific Publishing [My Copy] Science, Vol. 325, No. 5942. (14 August 2009), pp. 828-832. by Allen H. Renear, Carole L. Palmer posted by 56 people BergmanLab cisevol aaltenburger radagabriel antonkratz Semantic networks in translation guhjy Orengo Group Journal Picks robertrentzsch artaban421 malkav30 conne262 clarabermudez jclau pick600 CulCog yuifu daforerog smuekusc robertlischke nperoni drevicko eisdur Ubicomp STS Convention on Knowledge Commons Integrative Expertise for Global Health jago dayjm sebpaquet tnhh rickl Tomste fheintz reyez biologyeditors fgibson lmichan moernerlab samjlord rdiaz polivares Journal picks jandot dullhunk deanmalmgren druvus modza emptyhb plosmedicine renatomilani Zephyrus applebyb newtekken rschulz PaperCollector
	Combining Molecular Dynamics with Bayesian Analysis To Predict and Evaluate Ligand-Binding Mutations in Influenza Hemagglutinin [My Copy] Journal of the American Chemical Society, Vol. 131, No. 32. (19 August 2009), pp. 11338-11340. by Peter M. Kasson, Daniel L. Ensign, Vijay S. Pande posted by 3 people dicksmit McCammon jmccammon
	Beyond QSAR: Lead Hopping to Different Structures [My Copy] QSAR & Combinatorial Science, Vol. 28, No. 8. (2009), pp. 797-801. by Yvonne c, Steven Muchmore
	Comparative Investigation of the ATP-Binding Site of Human and Plasmodial Glycogen Synthase Kinase-3 [My Copy] QSAR & Combinatorial Science, Vol. 28, No. 8. (2009), pp. 885-890. by Sebastian Kruggel, Thomas Lemcke
	A Study of CDK2 Inhibitors Using a Novel 3D-QSAR Method Exploiting Receptor Flexibility [My Copy] QSAR & Combinatorial Science, Vol. 28, No. 8. (2009), pp. 878-884. by Michael p, Ian m, Charles a, Peter m
	Global or Local QSAR: Is There a Way Out? [My Copy] QSAR & Combinatorial Science, Vol. 28, No. 8. (2009), pp. 850-855. by Miklos Feher, Todd Ewing
	Designing a Combinatorial Library by Using Reagent Pharmacophore Fingerprint [My Copy] QSAR & Combinatorial Science, Vol. 28, No. 8. (2009), pp. 840-844. by Hongming Chen, Ulf Börjesson, Ola Engkvist, et al.Thierry Kogej, Mats a, Niklas Blomberg, Dirk Weigelt, Jeremy n, Tim Lange
	A QSAR Study on Indole-Based PPAR-gamma Agonists in Respect to Receptor Binding and Gene Transactivation Data [My Copy] QSAR & Combinatorial Science, Vol. 28, No. 8. (2009), pp. 802-805. by Costas Giaginis, Stamatios Theocharis, Anna Tsantili-Kakoulidou
	Fishing the Target of Antitubercular Compounds: In Silico Target Deconvolution Model Development and Validation [My Copy] Journal of Proteome Research, Vol. 8, No. 6. (5 June 2009), pp. 2788-2798. by Philip Prathipati, Ngai L. Ma, Ujjini H. Manjunatha, Andreas Bender
	Targeting the phosphoinositide 3-kinase pathway in cancer. [My Copy] Nature reviews. Drug discovery, Vol. 8, No. 8. (01 August 2009), pp. 627-644. by Pixu Liu, Hailing Cheng, Thomas M. Roberts, Jean J. Zhao posted by 2 people guhjy reyez
	Comparative Analysis Reveals Conserved Protein Phosphorylation Networks Implicated in Multiple Diseases [My Copy] Sci. Signal., Vol. 2, No. 81. (28 July 2009), ra39. by Chris S. Tan, Bernd Bodenmiller, Adrian Pasculescu, et al.Marko Jovanovic, Michael O. Hengartner, Claus Jorgensen, Gary D. Bader, Ruedi Aebersold, Tony Pawson, Rune Linding posted by 3 people arjun_citeulike brianb renatomilani
	Histone acetyl transferases as emerging drug targets [My Copy] Drug Discovery Today (02 July 2009) by Frank J. Dekker, Hidde J. Haisma
	Cell cycle kinases as therapeutic targets for cancer [My Copy] Nat Rev Drug Discov, Vol. 8, No. 7. (01 July 2009), pp. 547-566. by Silvia Lapenna, Antonio Giordano posted by 4 people kokphinchooi guhjy sschurer reyez
	Multi-parameter phenotypic profiling: using cellular effects to characterize small-molecule compounds. [My Copy] Nature reviews. Drug discovery, Vol. 8, No. 7. (July 2009), pp. 567-578. by Yan Feng, Timothy J. Mitchison, Andreas Bender, Daniel W. Young, John A. Tallarico posted by 5 people abhishek_tiwari guhjy sschurer sameersoi mingzhi
	The pKBHX Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 14. (23 July 2009), pp. 4073-4086. by Christian Laurence, Ken A. Brameld, Jérôme Graton, Jean-Yves Le Questel, Eric Renault posted by 3 people carlosjavierna sschurer higueruelo
	Novel anticancer targets: revisiting ERBB2 and discovering ERBB3 [My Copy] Nat Rev Cancer, Vol. 9, No. 7. (18 July 2009), pp. 463-475. by Jose Baselga, Sandra M. Swain posted by 3 people misonneh sschurer renatomilani
	Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 527-539. by Sameer Kawatkar, Hongming Wang, Ryszard Czerminski, Diane Joseph-Mccarthy posted by 1 person sschurer
	Computational mapping tools for drug discovery [My Copy] Drug Discovery Today (09 June 2009) by Yan A. Ivanenkov, Nikolay P. Savchuk, Sean Ekins, Konstantin V. Balakin
	Homology modeling in drug discovery: current trends and applications [My Copy] Drug Discovery Today, Vol. 14, No. 13-14. (05 July 2009), pp. 676-683. by Claudio N. Cavasotto, Sharangdhar S. Phatak posted by 3 people agomez jerome sschurer
	Navigating structure-activity landscapes. [My Copy] Drug discovery today, Vol. 14, No. 13-14. (04 July 2009), pp. 698-705. by Jürgen Bajorath, Lisa Peltason, Mathias Wawer, Rajarshi Guha, Michael S. Lajiness, John H. Van Drie posted by 6 people jbesnard Yanno abhishek_tiwari richardbickerton jerome sschurer
	Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get” [My Copy] Structure, Vol. 17, No. 4. (15 April 2009), pp. 489-498. by David L. Mobley, Ken A. Dill
	Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008. [My Copy] Nature reviews. Drug discovery (22 May 2009) by Mayako Michino, Enrique Abola, Gpcr Dock D. 2008 Participants, et al.Charles L L. Brooks, J Scott S. Dixon, John Moult, Raymond C C. Stevens posted by 2 people sschurer superpyrin
	Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 541-554. by Kathryn Loving, Noeris Salam, Woody Sherman posted by 1 person sschurer
	Position Specific Interaction Dependent Scoring Technique for Virtual Screening Based on Weighted Protein−Ligand Interaction Fingerprint Profiles [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 5. (22 May 2009), pp. 1185-1192. by Ravi K. Nandigam, Sangtae Kim, Juswinder Singh, Claudio Chuaqui posted by 4 people ucbcjbm bio_dataminer massivemayhem sschurer
	Fragment shuffling: an automated workflow for three-dimensional fragment-based ligand design. [My Copy] Journal of chemical information and modeling, Vol. 49, No. 5. (May 2009), pp. 1211-1222. by Britta Nisius, Ulrich Rester posted by 3 people oteri reyez sschurer
	Structure and dynamics of the influenza A M2 Channel: a comparison of three structures [My Copy] Journal of Molecular Modeling, Vol. 15, No. 11. (1 November 2009), pp. 1317-1328. by Hadas Leonov, Isaiah Arkin posted by 1 person zwang
	Chemography: The Art of Navigating in Chemical Space [My Copy] Journal of Combinatorial Chemistry, Vol. 3, No. 2. (1 March 2001), pp. 157-166. by Tudor I. Oprea, Johan Gottfries posted by 1 person sschurer
	In silico fragment screening by replica generation (FSRG) method for fragment-based drug design. [My Copy] Journal of chemical information and modeling, Vol. 49, No. 4. (27 April 2009), pp. 925-933. by Yoshifumi Fukunishi, Tadaaki Mashimo, Masaya Orita, Kazuki Ohno, Haruki Nakamura posted by 2 people tprpip sschurer
	Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Marius Retegan, Anne Milet, Hélène Jamet posted by 1 person sschurer
	Promiscuous Aggregate-Based Inhibitors Promote Enzyme Unfolding [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 7. (9 April 2009), pp. 2067-2075. by Kristin E. Coan, David A. Maltby, Alma L. Burlingame, Brian K. Shoichet posted by 1 person sschurer
	Transforming fragments into candidates: small becomes big in medicinal chemistry [My Copy] Drug Discovery Today, Vol. 14, No. 13-14. (31 July 2009), pp. 630-646. by Gerdien E. de Kloe, David Bailey, Rob Leurs, Iwan J. P. de Esch posted by 3 people sschurer Fragment Based Drug Discovery pslee
	A network view of disease and compound screening. [My Copy] Nature reviews. Drug discovery, Vol. 8, No. 4. (April 2009), pp. 286-295. by Eric E. Schadt, Stephen H. Friend, David A. Shaywitz posted by 12 people jbesnard abhishek_tiwari pablocarb richardbickerton sameersoi mingzhi oelemento ptrobajo phoenixzxl reyez guhjy sschurer
	Chemoselectivity: The Mother of Invention in Total Synthesis [My Copy] Accounts of Chemical Research, Vol. 0, No. 0. (0000) by Ryan A. Shenvi, Daniel P. O’malley, Phil S. Baran posted by 2 people sschurer mjgainer
	Efficient Drug Lead Discovery and Optimization [My Copy] Accounts of Chemical Research, Vol. 0, No. 0. (0000) by William L. Jorgensen posted by 9 people nanonan tbinbal Thermaneutist McCammon jmccammon superpyrin sschurer baker-group sobolevnrm
	Challenges and opportunities in defining the essential cancer kinome. [My Copy] Science signaling, Vol. 2, No. 63. (24 March 2009), pe15. by B. D. Manning posted by 4 people guhjy mingzhi renatomilani sschurer
	The 'wired' universe of organic chemistry [My Copy] Nat Chem, Vol. 1, No. 1. (April 2009), pp. 31-36. by Bartosz A. Grzybowski, Kyle J. Bishop, Bartlomiej Kowalczyk, Christopher E. Wilmer posted by 2 people ucbcjbm sschurer
	Binding site detection and druggability index from first principles. [My Copy] Journal of medicinal chemistry, Vol. 52, No. 8. (23 April 2009), pp. 2363-2371. by Jesus Seco, F. Javier Luque, Xavier Barril posted by 4 people ubcg08l sschurer higueruelo Klapampfer
	Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by James Law, Zsolt Zsoldos, Aniko Simon, et al.Darryl Reid, Yang Liu, Sing Y. Khew, Peter A. Johnson, Sarah Major, Robert A. Wade, Howard Y. Ando posted by 1 person sschurer
	On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling” [My Copy] Accounts of Chemical Research, Vol. 42, No. 4. (21 April 2009), pp. 489-492. by Andreas Klamt, Benedetta Mennucci, Jacopo Tomasi, et al.Vincenzo Barone, Carles Curutchet, Modesto Orozco, F. Javier Luque posted by 3 people goncalojustino Gershom sschurer
	Database of ligand-induced domain movements in enzymes. [My Copy] BMC structural biology, Vol. 9 (06 March 2009), 13. by Guoying Qi, Steven Hayward posted by 4 people oteri sschurer structural_bioinformatics kshameer
	ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 2. (23 February 2009), pp. 492-502. by Mikko J. Vainio, Santeri J. Puranen, Mark S. Johnson posted by 5 people superpyrin ubcg08l baker-group sobolevnrm sschurer
	Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Andreas Steffen, Thierry Kogej, Christian Tyrchan, Ola Engkvist posted by 2 people sschurer carlosjavierna
	Computational Fragment-Based Approach at PDB Scale by Protein Local Similarity [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Fabrice Moriaud, Olivia Doppelt-Azeroual, Laetitia Martin, et al.Ksenia Oguievetskaia, Kerstin Koch, Artem Vorotyntsev, Stewart A. Adcock, François Delfaud posted by 2 people sschurer carlosjavierna
	Building a new conceptual framework for receptor heteromers. [My Copy] Nature chemical biology, Vol. 5, No. 3. (March 2009), pp. 131-134. by Sergi Ferré, Ruben Baler, Michel Bouvier, et al.Marc G. Caron, Lakshmi A. Devi, Thierry Durroux, Kjell Fuxe, Susan R. George, Jonathan A. Javitch, Martin J. Lohse, Ken Mackie, Graeme Milligan, Kevin D. Pfleger, Jean-Philippe P. Pin, Nora D. Volkow, Maria Waldhoer, Amina S. Woods, Rafael Franco posted by 2 people xdeupi sschurer
	Translational Toxicology and the Work of the Predictive Safety Testing Consortium [My Copy] Clin Pharmacol Ther, Vol. 85, No. 3. (21 January 2009), pp. 327-330. by W. B. Mattes, E. G. Walker posted by 1 person sschurer
	Data-Driven Methods to Discover Molecular Determinants of Serious Adverse Drug Events [My Copy] Clin Pharmacol Ther, Vol. 85, No. 3. (28 January 2009), pp. 259-268. by A. P. Chiang, A. J. Butte posted by 1 person sschurer
	Discovery of Novel CB2 Receptor Ligands by a Pharmacophore-Based Virtual Screening Workflow [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 2. (22 January 2009), pp. 369-378. by Patrick Markt, Clemens Feldmann, Judith M. Rollinger, et al.Stefan Raduner, Daniela Schuster, Johannes Kirchmair, Simona Distinto, Gudrun M. Spitzer, Gerhard Wolber, Christian Laggner, Karl-Heinz Altmann, Thierry Langer, Jürg Gertsch posted by 1 person sschurer
	A class of selective antibacterials derived from a protein kinase inhibitor pharmacophore [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 6. (10 February 2009), pp. 1737-1742. by Richard J. Miller, Steve Dunham, Igor Mochalkin, et al.Craig Banotai, Matthew Bowman, Susan Buist, Bill Dunkle, Debra Hanna, James H. Harwood, Michael D. Huband, Alla Karnovsky, Michael Kuhn, Chris Limberakis, Jia Y. Liu, Shawn Mehrens, Thomas W. Mueller, Lakshmi Narasimhan, Adam Ogden, Jeff Ohren, Vara J. V. N. Prasad, John A. Shelly, Laura Skerlos, Mark Sulavik, Hayden V. Thomas, Steve Vanderroest, Liann Wang, Zhigang Wang, Amy Whitton, Tong Zhu, Kendall C. Stover posted by 1 person sschurer
	Fundamental Aspects of Protein−Protein Association Kinetics [My Copy] Chemical Reviews, Vol. 109, No. 3. (11 March 2009), pp. 839-860. by G. Schreiber, G. Haran, H. X. Zhou posted by 13 people anuragsethi barry sunhwan McCammon jmccammon baker-group sobolevnrm willard kafuitay carlosjavierna sschurer hadesnumb paulschlesinger
	Deal watch: Bristol-Myers Squibb and Exelixis collaborate on kinase inhibitors [My Copy] Nat Rev Drug Discov, Vol. 8, No. 2. (February 2009), pp. 98-99. posted by 1 person sschurer
	Development and Biological Evaluation of a Novel Aurora A Kinase Inhibitor [My Copy] ChemBioChem, Vol. 10, No. 3. (2009), pp. 464-478. by Teresa Sardon, Thomas Cottin, Jing Xu, Athanassios Giannis, Isabelle Vernos posted by 1 person sschurer
	Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 2. (22 January 2009), pp. 469-483. by Alex M. Clark, Paul Labute posted by 2 people sschurer jerome
	Fragment-based QSAR: perspectives in drug design [My Copy] Molecular Diversity, Vol. 13, No. 3. (1 August 2009), pp. 277-285. by Lívia Salum, Adriano Andricopulo
	Pharmacophore modeling studies of type I and type II kinase inhibitors of Tie2 [My Copy] Journal of Molecular Graphics and Modelling, Vol. 27, No. 6. (February 2009), pp. 751-758. by Q. Xie, H. Xie, J. Ren, L. Li, S. Yang posted by 1 person sschurer
	Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Jose L. Medina-Franco, Karina Martínez-Mayorga, Andreas Bender, et al.Ray M. Marín, Marc A. Giulianotti, Clemencia Pinilla, Richard A. Houghten posted by 3 people sschurer carlosjavierna reyez
	Knocking down barriers: advances in siRNA delivery [My Copy] Nat Rev Drug Discov, Vol. 8, No. 2. (01 February 2009), pp. 129-138. by Kathryn A. Whitehead, Robert Langer, Daniel G. Anderson posted by 3 people qshao guhjy sschurer
	Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 84-96. by Oliver Korb, Thomas Stützle, Thomas E. Exner posted by 1 person sschurer
	Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 68-75. by Francesca Milletti, Loriano Storchi, Gianluca Sforna, Simon Cross, Gabriele Cruciani posted by 1 person sschurer
	Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Sebastian G. Rohrer, Knut Baumann posted by 3 people sschurer Structural Biology Group TorVergata oteri
	De Novo Drug Design Using Multiobjective Evolutionary Graphs [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Christos A. Nicolaou, Joannis Apostolakis, Costas S. Pattichis posted by 4 people sschurer carlosjavierna Structural Biology Group TorVergata oteri
	Kinase-targeted libraries: the design and synthesis of novel, potent, and selective kinase inhibitors. [My Copy] Drug discovery today, Vol. 14, No. 5-6. (21 March 2009), pp. 291-297. by Irini Akritopoulou-Zanze, Philip J. Hajduk posted by 4 people guhjy Yanno sschurer pslee