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On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces |
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BibTeX record RIS record2 4-aminoquinoline 4-pyridones a2a acronyms actdock actelion action activation active activity adenosine admet adr adrenoceptor adverse affinities affinity agonist algorithm alignment alignment-free allosteric allosteric-activation allostery analysis androgen angle annotate annotation antagonist antibiotic anticoccidial antioxidant apo approaches approximation arabic artemisinin artificial association astex atom atp-binding autism autodock backbone bacteria bayes bayesian benchmark ber-matrix binary binder binding biocreative biological biology bionotate bipod block-cutpoint bonds brenda calculated captilization cascade case categories categorization cath cationic cdk cell change changes channels charge charts chem chemgps-np chemical chemicals chemistry chloroquine clashes classification classifiers clide clopidol clustering c-myc collaborative combination combinatorial comfa common commons complex components confidence conformation conformational conformations conformer connected connection connectivity constraint contact contour convention convolution cooccurence core corpus correction correlation correlation-based cosine creative critical crossing cryptosporidiosis csp csr curse curved cycle cyp cytokine cytoscape data database datamanagement datawarrior degradation degraded descriptor detection dfs dhfr diagram digital dihydrofolate dimensionality dimeric dimerization discovery discrete disease displaceable distance distributed diversity docking document documents dose drug drugbank drug-drug dud ebi effect effects efficacy egee e-lab electron eln energy enhanced ensemble entity enzyme estimate ethylenediamine evaluation exogenomics expression extended extraction factor farnesyltransferase feature features field filter fingerprint fingerprints fitted26 flash flexibility flexx folding for fraction fragment fragments frenda full function functions gabor generation generic genes genetic genetics genotyping gensal go gold gpcr gradient graph graphics grey grid growing growth hairpin handwriting handwritten hearst herb heterodimer hidden hierarchical hif-1 high-throughput hinge histogram hmm homology hough html hts hugo human hydrogen ic50 image imaging in index inducers inference information inhibition inhibitor initial integration intelligent interaction interactions interconnected interpolation interpretability interview ion isotope iupac joelib kegg kernel kernels kinase kinases kinetic kinetics known komplex kruskal landscape language languages learning lengths level lfexibility library ligand ligand-induced lightening line lineature linker literature location loops low machine macrolide malaria management map markov markush matching mathematical matrix maximal maximum md mddr mean measures median mediation medicine medline merging mesh metabase metaclass mif mile mimic mind minimum mining mitochondrial mixture mmff mode model modeling modelling models modifiaction molecular molecule molecules mols morphologic morphological morphology motif movements mrna multiclass multi-modal multiresolution mutagenicity naive name named natural nce ner network networks neural new noise non-testing normalization notation notebook nuclear obesity ocr of ontology open optimization orientation orphan orthosteric oscar3 osra outlier overlapping p450 page pair pairs paper paradox parameter patent pathways pattern patterns pca pdb peptide periphal personalized pharmacogenetics pharmacogenomics pharmacology pharmacophore phase-locked pilot pipeline pixels plasmepsin plasmodium platform plugin pocket pos pose positional potential ppen-source prediction preprocessing probabilistic probe problem process processing product products profiling propargyl-based protein protein-ligand proteins pubchem publicprivate pubmed qsar quality radiotracers ranking raster reach reaction reactions receptor recognition reconstruction redox reductase reflect region regulatory relation relations representation resistance retrieval review ribosome ring rna rna-protein rotation rulefit rules sampling sar satisfaction scaffold scaling scientific score scoring screen screening search searching segmentation selection semantic sequence service set shadow shift side signaling signalling silico similar similarity site sites small smoothing som source space specificity spotting sql stat3 stitch strategies structure structures study subgraph submitting substructure substructures subtype sulfones superatom supergraph supervised svm synthetically system systems table tabu tagging target targeted tcm testing text text-processing textual texture the thresholding topological topology toxicity transcription transform translocation transport transporter tree trees triangle trioxane trixx trna umls uncertainty unfeasible uniprotkb universal usability variational vectorization venomics viola virtual visualization vocabulary water wavelets web whitespace wisdom wombat word word-spotting workflow wsdl xpdf zinc