The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure.
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The origins of femtomolar protein-ligand binding: hydrogen-bond cooperativity and desolvation energetics in the biotin-(strept)avidin binding siteAffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDBMolecular docking and structure-based drug design strategiesNovel allosteric sites on Ras for lead generationRelating structure to thermodynamics: The crystal structures and binding affinity of eight OppA-peptide complexesCombinatorial computational method gives new picomolar ligands for a known enzymeImpact of linker strain and flexibility in the design of a fragment-based inhibitorPrediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital methodFast automated placement of polar hydrogen atoms in protein-ligand complexesVirtual Screening Approaches towards the Discovery of Toll-Like Receptor ModulatorsA machine learning approach to predicting protein-ligand binding affinity with applications to molecular dockingA consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring functionStructure-based design of novel dihydroalkoxybenzyloxopyrimidine derivatives as potent nonnucleoside inhibitors of the human immunodeficiency virus reverse transcriptaseStructure-based design of non-nucleoside reverse transcriptase inhibitors of drug-resistant human immunodeficiency virusDevelop and test a solvent accessible surface area-based model in conformational entropy calculationsHydrogen bonding penalty upon ligand bindingAccessible high-throughput virtual screening molecular docking software for students and educatorsApplication of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1)Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular designDrug design for ever, from hype to hopeAbsolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactionsComputational methods in drug discovery.Automatic identification and representation of protein binding sites for molecular docking.Docking challenge: protein sampling and molecular docking performance.Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking.Improving AutoDock Vina Using Random Forest: The Growing Accuracy of Binding Affinity Prediction by the Effective Exploitation of Larger Data Sets.Automated docking and the search for HIV protease inhibitors.A new method to estimate ligand-receptor energetics.Energetics of the protein-DNA-water interaction.Small molecule antagonizes autoinhibition and activates AMP-activated protein kinase in cells.Novel inhibitors of anthrax edema factor.Recent advances in computer-aided drug design.Modelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking.Characterisation of hydrazides and hydrazine derivatives as novel aspartic protease inhibitors.A knowledge-guided strategy for improving the accuracy of scoring functions in binding affinity prediction.BioDrugScreen: a computational drug design resource for ranking molecules docked to the human proteomeBinding affinity prediction with property-encoded shape distribution signaturesLigand supported homology modeling and docking evaluation of CCR2: docked pose selection by consensus scoring.Towards understanding the mechanisms of molecular recognition by computer simulations of ligand-protein interactions.Synthesis and Evaluation of Estradiol Derivatives as Anti-Breast Cancer Agents.
P2860
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P2860
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure.
description
1994 nî lūn-bûn
@nan
1994 թուականի Յունիսին հրատարակուած գիտական յօդուած
@hyw
1994 թվականի հունիսին հրատարակված գիտական հոդված
@hy
1994年の論文
@ja
1994年論文
@yue
1994年論文
@zh-hant
1994年論文
@zh-hk
1994年論文
@zh-mo
1994年論文
@zh-tw
1994年论文
@wuu
name
The development of a simple em ...... n three-dimensional structure.
@ast
The development of a simple em ...... n three-dimensional structure.
@en
The development of a simple em ...... n three-dimensional structure.
@nl
type
label
The development of a simple em ...... n three-dimensional structure.
@ast
The development of a simple em ...... n three-dimensional structure.
@en
The development of a simple em ...... n three-dimensional structure.
@nl
prefLabel
The development of a simple em ...... n three-dimensional structure.
@ast
The development of a simple em ...... n three-dimensional structure.
@en
The development of a simple em ...... n three-dimensional structure.
@nl
P356
P1476
The development of a simple em ...... n three-dimensional structure.
@en
P2093
P2888
P304
P356
10.1007/BF00126743
P577
1994-06-01T00:00:00Z