about
Chemical informatics uncovers a new role for moexipril as a novel inhibitor of cAMP phosphodiesterase-4 (PDE4)Structure-based discovery of opioid analgesics with reduced side effects.Computational Approaches to Toll-Like Receptor 4 ModulationComputational approaches in target identification and drug discoveryGlycosyltransferases and Transpeptidases/Penicillin-Binding Proteins: Valuable Targets for New AntibacterialsMachine-learning scoring functions to improve structure-based binding affinity prediction and virtual screeningModeling enzyme-ligand binding in drug discoveryFocusing on shared subpockets - new developments in fragment-based drug discoveryMolecular docking and structure-based drug design strategiesAn Overview of the Challenges in Designing, Integrating, and Delivering BARD: A Public Chemical-Biology Resource and Query Portal for Multiple Organizations, Locations, and DisciplinesChemical databases and virtual screeningChemical structure identification in metabolomics: computational modeling of experimental featuresEpigenetic regulators as promising therapeutic targets in acute myeloid leukemiaThe IUPHAR/BPS Guide to PHARMACOLOGY: an expert-driven knowledgebase of drug targets and their ligandsRational design of small molecule inhibitors targeting the Ras GEF, SOS1.Identification of a novel drug lead that inhibits HCV infection and cell-to-cell transmission by targeting the HCV E2 glycoproteinSearch for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulationsVirtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial AgentsThe Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand RecognitionRoles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related CavitiesBlind Prediction of Charged Ligand Binding Affinities in a Model Binding SiteCrystal structure of the transcriptional regulator Rv1219c ofMycobacterium tuberculosisCrystal Structure of the Transcriptional Regulator Rv0678 of Mycobacterium tuberculosisNatural-product-derived fragments for fragment-based ligand discoverySubstrate Deconstruction and the Nonadditivity of Enzyme RecognitionIncreasing Chemical Space Coverage by Combining Empirical and Computational Fragment ScreensIncorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discoveryCrystal structures of the S6K1 kinase domain in complexes with inhibitorsVirtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactionsCrystal structure of mouse mu-crystallin complexed with NADPH and the T3 thyroid hormoneSmall-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based DockingDesign of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisationMachines first, humans second: on the importance of algorithmic interpretation of open chemistry dataSANCDB: a South African natural compound databaseCreation of a free, Internet-accessible database: the Multiple Target Ligand DatabaseHigh-quality and universal empirical atomic charges for chemoinformatics applicationsStereoselective virtual screening of the ZINC database using atom pair 3D-fingerprintsDASPfind: new efficient method to predict drug–target interactionsVirtual Screening Approaches towards the Discovery of Toll-Like Receptor ModulatorsMiscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics
P2860
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P2860
description
2012 nî lūn-bûn
@nan
2012 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
ZINC: a free tool to discover chemistry for biology
@ast
ZINC: a free tool to discover chemistry for biology
@en
type
label
ZINC: a free tool to discover chemistry for biology
@ast
ZINC: a free tool to discover chemistry for biology
@en
prefLabel
ZINC: a free tool to discover chemistry for biology
@ast
ZINC: a free tool to discover chemistry for biology
@en
P2093
P2860
P3181
P356
P1476
ZINC: a free tool to discover chemistry for biology
@en
P2093
Erin S Bolstad
Michael M Mysinger
Teague Sterling
P2860
P304
P3181
P356
10.1021/CI3001277
P407
P577
2012-06-15T00:00:00Z