Tag qsar [189 articles] Export

Recent papers classified by the tag qsar.

	Predicting the MHC–Peptide Affinity Using Some Interactive-Type Molecular Descriptors and QSAR Models [My Copy] Immunoinformatics (2007), pp. 247-260. by Thy-Hou Lin posted to structure simulation qsar modelling docking by operon on 2009-11-25 03:56:52 as
	The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy) [My Copy] Journal of Chemical Information and Modeling, Vol. 48, No. 1. (1 January 2008), pp. 25-26. by Stephen R. Johnson posted to sar qsar by alexhakkinen on 2009-11-09 22:19:51 as along with 5 people and 1 group klexa jerome daevans skydream elvinado Cheminformatics
	Quantum-Chemical Descriptors in QSAR/QSPR Studies [My Copy] Chemical Reviews, Vol. 96, No. 3. (1 January 1996), pp. 1027-1044. by Mati Karelson, Victor S. Lobanov, Alan R. Katritzky posted to qspr qsar onr_proposal by whitead to the group Jiang Research Group on 2009-11-05 18:50:06 as
	Rational Prediction of the Herbicidal Activities of Novel Protoporphyrinogen Oxidase Inhibitors by Quantitative Structure−Activity Relationship Model Based on Docking-Guided Active Conformation [My Copy] Journal of Agricultural and Food Chemistry, Vol. 57, No. 20. (28 October 2009), pp. 9593-9598. by Beilei Lei, Jiazhong Li, Jing Lu, Juan Du, Huanxiang Liu, Xiaojun Yao posted to qsar molecular-modeling docking by carlosjavierna on 2009-10-21 22:08:56 as
	PLS-regression: a basic tool of chemometrics [My Copy] Chemometrics and Intelligent Laboratory Systems, Vol. 58, No. 2. (28 October 2001), pp. 109-130. by Svante Wold, Michael Sjöström, Lennart Eriksson posted to qspr qsar plsr chemometrics by venusstatic on 2009-10-19 03:17:48 as along with 1 person elvinado
	Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Lars Carlsson, Ernst A. Helgee, Scott Boyer posted to qsar by qshao on 2009-10-16 18:12:28 as
	Proteochemometric modeling of HIV protease susceptibility [My Copy] BMC Bioinformatics, Vol. 9, No. 1. (10 April 2008), 181. by Maris Lapins, Martin Eklund, Ola Spjuth, Peteris Prusis, Jarl Wikberg posted to virus qsar proteochemometrics hiv_protease hiv chemometrics cheminformatics by egonw on 2009-10-12 06:08:08 as along with 1 person joseph_x_zhou
	QSAR Models for Predicting the Similarity in Binding Profiles for Pairs of Protein Kinases and the Variation of Models between Experimental Data Sets [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 8. (24 August 2009), pp. 1974-1985. by Robert P. Sheridan, Kiyean Nam, Vladimir N. Maiorov, Daniel R. McMasters, Wendy D. Cornell posted to qsar oct09 kinase binding by nickolay on 2009-10-07 01:38:50 as
	Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR [My Copy] Annual Reports in Computational Chemistry, Vol. 2 (2006), pp. 141-168. by A. Bender, J. Jenkins, Q. Li, S. Adams, E. Cannon, R. Glen posted to review qsar by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-06 11:47:13 as
	Chapter 7 Variable Selection QSAR Modeling, Model Validation, and Virtual Screening [My Copy] Annual Reports in Computational Chemistry, Vol. 2 (2006), pp. 113-126. by A. Tropsha posted to review qsar by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-06 11:46:33 as
	Chapter 11 SAR Knowledge Bases in Drug Discovery [My Copy] Annual Reports in Computational Chemistry, Vol. 4 (2008), pp. 203-216. by S. Senger, A. Leach posted to review qsar by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-06 11:42:15 as
	In Silico Approaches for Predicting ADME Properties of Drugs [My Copy] Drug Metabolism and Pharmacokinetics, Vol. 19, No. 5. (2004), pp. 327-338. by Fumiyoshi Yamashita, Mitsuru Hashida posted to qsar prediction in-silico drug descriptor admet by pablocarb on 2009-09-27 20:34:29 as
	A Model-Based Ensembling Approach for Developing QSARs [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 8. (24 August 2009), pp. 1857-1865. by Qianyi Zhang, Jacqueline M. Hughes-Oliver, Raymond T. Ng posted to qsar by whitead to the group Jiang Research Group on 2009-09-22 01:27:49 as
	Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 3. (1 May 2007), pp. 1111-1122. by Alexandre Varnek, Natalia Kireeva, Igor V. Tetko, Igor I. Baskin, Vitaly P. Solov'ev posted to qsar ionic_liquids by whitead to the group Jiang Research Group on 2009-09-22 01:27:33 as along with 4 people and 1 group igbaskin marcou daevans nigelsim Cheminformatics
	QSAR of multiple mutated antibodies. [My Copy] Journal of molecular recognition : JMR, Vol. 20, No. 2. (r 2007), pp. 97-102. by Ilona Mandrika, Peteris Prusis, Sviatlana Yahorava, Kaspars Tars, Jarl E. Wikberg posted to qsar peptid microarray immunology antibody by VGreiff on 2009-09-11 11:33:29 as
	On the Physical Interpretation of QSAR Models† [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 43, No. 5. (1 September 2003), pp. 1423-1433. by David T. Stanton posted to qsar psm by venusstatic on 2009-09-11 03:08:44 as
	Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 44, No. 4. (1 July 2004), pp. 1440-1449. by Rajarshi Guha, Peter C. Jurs posted to qsar psm by venusstatic on 2009-09-11 03:08:27 as along with 1 person elvinado
	Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 43, No. 6. (1 November 2003), pp. 1947-1958. by Vladimir Svetnik, Andy Liaw, Christopher Tong, J. Christopher Culberson, Robert P. Sheridan, Bradley P. Feuston posted to randomforest qsar psm by venusstatic on 2009-09-11 03:07:46 as along with 1 person ucbcjbm
	Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 35, No. 1. (1 January 1995), pp. 77-84. by Jon M. Sutter, Steve L. Dixon, Peter C. Jurs posted to qsar psm by venusstatic on 2009-09-11 03:05:09 as
	Prediction of Reduced Ion Mobility Constants from Structural Information Using Multiple Linear Regression Analysis and Computational Neural Networks [My Copy] Analytical Chemistry, Vol. 66, No. 15. (1 August 1994), pp. 2480-2487. by Matthew D. Wessel, Peter C. Jurs posted to qsar mlr cnn by venusstatic on 2009-09-11 03:04:51 as
	Comparative QSAR Study of Tyrosine Kinase Inhibitors [My Copy] Chemical Reviews, Vol. 101, No. 8. (1 August 2001), pp. 2573-2600. by Alka Kurup, Rajni Garg, Corwin Hansch posted to tyrosinekinase qsar psm kinase by venusstatic on 2009-09-11 02:57:14 as
	Structure -activity relationships of PDE5 inhibitors. [My Copy] Current medicinal chemistry, Vol. 15, No. 16. (2008), pp. 1570-1585. by D. Eros, Cs Szántai-Kis, R. Kiss, et al.Gy Kéri, B. Hegymegi-Barakonyi, I. Kövesdi, L. Orfi posted to qsar proposal by pablocarb on 2009-09-05 18:19:05 as
	Camptothecins: a SAR/QSAR study. [My Copy] Chemical reviews, Vol. 109, No. 1. (14 January 2009), pp. 213-235. by Rajeshwar P. Verma, Corwin Hansch posted to qsar proposal by pablocarb on 2009-09-05 18:18:00 as along with 1 person and 1 group A_Coletta_Thesis Structural Biology Group TorVergata
	QSAR analysis and molecular modeling of ABCG2-specific inhibitors. [My Copy] Advanced drug delivery reviews, Vol. 61, No. 1. (31 January 2009), pp. 34-46. by E. Nicolle, A. Boumendjel, S. Macalou, et al.E. Genoux, A. Ahmed-Belkacem, P-A A. Carrupt, A. Di Pietro posted to qsar proposal by pablocarb on 2009-09-05 18:16:58 as along with 1 person and 1 group A_Coletta_Thesis Structural Biology Group TorVergata
	Metric Validation and the Receptor-Relevant Subspace Concept [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 39, No. 1. (1 January 1999), pp. 28-35. by R. S. Pearlman, K. M. Smith posted to qsar descriptors cheminformatics bcut by egonw on 2009-08-26 22:28:18 as
	Interactive exploration of chemical space with Scaffold Hunter [My Copy] Nat Chem Biol, Vol. 5, No. 8. (August 2009), pp. 581-583. by Stefan Wetzel, Karsten Klein, Steffen Renner, et al.Daniel Rauh, Tudor I. Oprea, Petra Mutzel, Herbert Waldmann posted to qsar by qshao on 2009-08-21 19:08:51 as along with 1 person Yanno
	Bioactivity-guided mapping and navigation of chemical space [My Copy] Nat Chem Biol, Vol. 5, No. 8. (August 2009), pp. 585-592. by Steffen Renner, Willem A. L. van Otterlo, Marta Dominguez Seoane, et al.Sabine Mocklinghoff, Bettina Hofmann, Stefan Wetzel, Ansgar Schuffenhauer, Peter Ertl, Tudor I. Oprea, Dieter Steinhilber, Luc Brunsveld, Daniel Rauh, Herbert Waldmann posted to qsar by qshao on 2009-08-21 19:07:49 as
	Structure–Activity Relationships and Quantitative Structure–Activity Relationships for Breast Cancer Resistance Protein (ABCG2) [My Copy] The AAPS Journal by Yash Gandhi, Marilyn Morris posted to abc atp_binding_cassette qsar by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-07-27 14:05:15 as
	Comments on the Definition of the Q2 Parameter for QSAR Validation [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 7. (27 July 2009), pp. 1669-1678. by Viviana Consonni, Davide Ballabio, Roberto Todeschini posted to ability coefficient correlation evaluating external formula guidelines models oecd of prediction predictive q2 qsar squared squares sum validation by zimbo1 on 2009-07-23 12:24:53 as along with 4 people exciton carlosjavierna tbinbal alfons
	Comparison Data Sets for Benchmarking QSAR Methodologies in Lead Optimization [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Ruchi R. Mittal, Ross A. Mckinnon, Michael J. Sorich posted to 2d 3d 40 ability benchmark data diverse lead optimization predictive qsar set by zimbo1 on 2009-07-20 09:23:13 as along with 1 person carlosjavierna
	On Two Novel Parameters for Validation of Predictive QSAR Models [My Copy] Molecules, Vol. 14, No. 5. (29 April 2009), pp. 1660-1701. by Partha Pratim Roy, Somnath Paul, Indrani Mitra, Kunal Roy posted to external internal q2 qsar qspr qstr r2pred rm2 rp2 validation y-randomization by kunalroy_in on 2009-07-16 08:50:06 as
	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 to qsar review sali sar sari structureactivityrelationship by sschurer on 2009-07-08 14:50:49 as along with 5 people jbesnard Yanno abhishek_tiwari richardbickerton jerome
	Predictive QSAR modeling workflow, model applicability domains, and virtual screening. [My Copy] Current pharmaceutical design, Vol. 13, No. 34. (2007), pp. 3494-3504. by A. Tropsha, A. Golbraikh posted to drug-design qsar by flbarroso on 2009-06-27 23:57:58 as
	Some recent developments in PLS modeling [My Copy] Chemometrics and Intelligent Laboratory Systems, Vol. 58, No. 2. (28 October 2001), pp. 131-150. by Svante Wold, Johan Trygg, Anders Berglund, Henrik Antti posted to pls qsar selection variable by kaliif on 2009-06-11 09:55:26 as along with 1 person elvinado
	Improving the Quality of 3D-QSAR by Using Flexible-Ligand Receptor Models [My Copy] Journal of Chemical Information and Modeling, Vol. 45, No. 6. (1 November 2005), pp. 1920-1933. by Jianfeng Pei, Hao Chen, Zhenming Liu, et al.Xiaofeng Han, Qi Wang, Bin Shen, Jiaju Zhou, Luhua Lai posted to flexible pseudoreceptor qsar by superpyrin on 2009-06-07 09:19:23 as
	SeleX-CS: A New Consensus Scoring Algorithm for Hit Discovery and Lead Optimization [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 3. (23 March 2009), pp. 623-633. by Shay Bar-Haim, Ayelet Aharon, Tal Ben-Moshe, Yael Marantz, Hanoch Senderowitz posted to eben qsar selex by superpyrin on 2009-05-23 21:09:59 as
	How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 108-119. by Andreas Bender, Jeremy L. Jenkins, Josef Scheiber, Sai C. Sukuru, Meir Glick, John W. Davies posted to classifier clustering fingerprint properties qsar similarity by JALumley on 2009-05-06 13:17:37 as along with 7 people ucbcjbm carlosjavierna zimbo1 jbesnard sschurer sameguy jxl
	Quantum chemistry based quantitative structure-activity relationships for modeling the (sub)acute toxicity of substituted mononitrobenzenes in aquatic systems. [My Copy] Environmental toxicology and chemistry / SETAC, Vol. 25, No. 9. (September 2006), pp. 2313-2321. by E. Zvinavashe, A. J. Murk, J. Vervoort, A. E. Soffers, A. Freidig, I. M. Rietjens posted to qsar by takaelton on 2009-04-22 14:26:49 as
	Disruption of thyroid hormone-mediated Xenopus laevis tadpole tail tip regression by hexabromocyclododecane (HBCD) and 2,2',3,3',4,4',5,5',6-nona brominated diphenyl ether (BDE206). [My Copy] Chemosphere, Vol. 65, No. 10. (December 2006), pp. 1904-1908. by M. Schriks, E. Zvinavashe, J. D. Furlow, A. J. Murk posted to qsar by takaelton on 2009-04-22 14:26:28 as
	Development of a QSAR for worst case estimates of acute toxicity of chemically reactive compounds. [My Copy] Toxicology letters, Vol. 170, No. 3. (15 May 2007), pp. 214-222. by A. P. Freidig, S. Dekkers, M. Verwei, E. Zvinavashe, J. G. Bessems, J. J. van de Sandt posted to qsar by takaelton on 2009-04-22 14:26:08 as
	QSAR models for predicting in vivo aquatic toxicity of chlorinated alkanes to fish. [My Copy] Chemical research in toxicology, Vol. 21, No. 3. (March 2008), pp. 739-745. by E. Zvinavashe, H. van den Berg, A. E. Soffers, et al.J. Vervoort, A. Freidig, A. J. Murk, I. M. Rietjens posted to qsar by takaelton on 2009-04-22 14:25:53 as
	Promises and Pitfalls of Quantitative Structure−Activity Relationship Approaches for Predicting Metabolism and Toxicity [My Copy] Chemical Research in Toxicology, Vol. 21, No. 12. (15 December 2008), pp. 2229-2236. by Elton Zvinavashe, Albertinka J. Murk, Ivonne M. Rietjens posted to qsar by takaelton on 2009-04-22 14:25:33 as along with 1 person kaliif
	On the number of EINECS compounds that can be covered by (Q)SAR models for acute toxicity. [My Copy] Toxicology letters, Vol. 184, No. 1. (10 January 2009), pp. 67-72. by E. Zvinavashe, A. J. Murk, I. M. Rietjens posted to qsar by takaelton on 2009-04-22 14:25:01 as
	Quantitative structure-activity relationship modeling of the toxicity of organothiophosphate pesticides to Daphnia magna and Cyprinus carpio. [My Copy] Chemosphere (17 April 2009) by Elton Zvinavashe, Tingting Du, Tamas Griff, et al.Hans H J van den H. Berg, Ans E M F E. Soffers, Jacques Vervoort, Albertinka J J. Murk, Ivonne M C M M. Rietjens posted to qsar by takaelton on 2009-04-22 14:24:02 as
	Synthesis and Structure−Activity Relationships of Substituted Cinnamic Acids and Amide Analogues: A New Class of Herbicides [My Copy] Journal of Agricultural and Food Chemistry, Vol. 57, No. 8. (22 April 2009), pp. 3261-3265. by Shipra Vishnoi, Vikash Agrawal, Virendra K. Kasana posted to qsar sar by carlosjavierna on 2009-04-19 04:29:49 as
	Identification of Novel Antibacterial Peptides by Chemoinformatics and Machine Learning† [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 7. (9 April 2009), pp. 2006-2015. by Christopher D. Fjell, Håvard Jenssen, Kai Hilpert, et al.Warren A. Cheung, Nelly Panté, Robert E. Hancock, Artem Cherkasov posted to antibiotic artificial cationic in learning machine network neural peptide qsar screening silico by zimbo1 on 2009-04-06 11:27:04 as
	Synthesis and Quantitative Structure−Antifungal Activity Relationships of Clovane Derivatives against Botrytis cinerea† [My Copy] Journal of Agricultural and Food Chemistry, Vol. 57, No. 6. (25 March 2009), pp. 2420-2428. by Liane Saiz-Urra, Juan C. Racero, Antonio J. Macías-Sánchez, et al.Rosario Hernández-Galán, James R. Hanson, Maykel Perez-Gonzalez, Isidro G. Collado posted to qsar by carlosjavierna on 2009-03-27 01:18:02 as
	Synthesis and Insecticidal Activities and SAR Studies of Novel Benzoheterocyclic Diacylhydrazine Derivatives [My Copy] Journal of Agricultural and Food Chemistry, Vol. 57, No. 6. (25 March 2009), pp. 2447-2456. by Zhiqiang Huang, Quanmin Cui, Lixia Xiong, et al.Ziwen Wang, Kaiyun Wang, Qiqi Zhao, Fuchun Bi, Qingmin Wang posted to qsar by carlosjavierna on 2009-03-27 01:14:13 as
	Modeling Physicochemical Properties and Activity of Aspartyl Proteinases Based on Amino Acid Composition [My Copy] Journal of Agricultural and Food Chemistry, Vol. 57, No. 6. (25 March 2009), pp. 2536-2543. by Lei Nie, Karl J. Siebert posted to qsar by carlosjavierna on 2009-03-27 01:12:19 as
	Partial Charge Calculation Method Affects CoMFA QSAR Prediction Accuracy [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Ruchi R. Mittal, Lisa Harris, Ross A. Mckinnon, Michael J. Sorich posted to molecular-modeling qsar by carlosjavierna on 2009-03-26 16:33:33 as along with 1 person Klapampfer

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qspr	18
review	13
descriptors	11
docking	11
chemometrics	9
genetic	9
machine_learning	9
algorithm	8
comparative	8
network	8
neural	8
selection	8
validation	8
3d	7
kinase	7
pls	7
adme	6
chemoinformatics	6
cheminformatics	5
clustering	5
data	5
psm	5
sar	5
set	5
abc	4
atp_binding_cassette	4
automated	4
classification	4
comfa	4
logp	4
method	4
mlr	4
neural_networks	4
screening	4
similarity	4
statistics	4
3d4d	3
3dqsar	3
binding	3
classifiers	3
descriptor	3
drug	3
drugs	3
evolutionary	3
flexible	3
gapls	3
hiv	3
modelling	3
proposal	3
reference	3
smiles	3
toxicity	3
variable	3
virtualscreening	3
3d-qsar	2
ability	2
admet	2
alignment	2
alkaloids	2
antiarrhytmic	2
applicability	2
binary	2
camptothecin	2
classifier	2
cluster	2
database	2
design	2
domain	2
eben	2
external	2
fingerprint	2
inhibitors	2
ionic_liquids	2
knn	2
lazy	2
lead	2
linear	2
modeling	2
molecular-modeling	2
molecule	2
multi-task_learning	2
oct09	2
of	2
onr_proposal	2
optimization	2
paradigm	2
prediction	2
predictive	2
proteochemometrics	2
pseudoreceptor	2
q2	2
qsaroverview	2
regression	2
sali	2
selex	2
software	2
structure	2
structureactivityrelationship	2
svm	2
virtual_screening	2

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