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An algorithm to enumerate all possible protein conformations verifying a set of distance constraintsFragment-based docking: development of the CHARMMing Web user interface as a platform for computer-aided drug design.The effects of (-)-epicatechin on endothelial cells involve the G protein-coupled estrogen receptor (GPER).3D-QSAR AND CONTOUR MAP ANALYSIS OF TARIQUIDAR ANALOGUES AS MULTIDRUG RESISTANCE PROTEIN-1 (MRP1) INHIBITORS.Selecting oral bioavailability enhancing formulations during drug discovery and development.Rationalization of activity cliffs of a sulfonamide inhibitor of DNA methyltransferases with induced-fit docking.Understanding the challenges of protein flexibility in drug design.Resveratrol-salicylate derivatives as selective DNMT3 inhibitors and anticancer agents.Structural and energetic requirements for a second binding site at the dimeric β-lactoglobulin interface.Docking Simulation of the Binding Interactions of Saxitoxin Analogs Produced by the Marine Dinoflagellate Gymnodinium catenatum to the Voltage-Gated Sodium Channel Nav1.4.Guanidinium Toxins and Their Interactions with Voltage-Gated Sodium Ion Channels.Chemoinformatics: a perspective from an academic setting in Latin America.Incorporating specificity into optimization: evaluation of SPA using CSAR 2014 and CASF 2013 benchmarks.Prediction of enzyme inhibition and mode of inhibitory action based on calculation of distances between hydrogen bond donor/acceptor groups of the molecule and docking analysis: An application on the discovery of novel effective PTP1B inhibitors.Optimizing the affinity and specificity of ligand binding with the inclusion of solvation effect.Exploring the ligand recognition properties of the human vasopressin V1a receptor using QSAR and molecular modeling studies.General Prediction of Peptide-MHC Binding Modes Using Incremental Docking: A Proof of Concept.
P2860
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P2860
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
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artículo científico
@es
name
Automated docking for novel drug discovery.
@en
type
label
Automated docking for novel drug discovery.
@en
prefLabel
Automated docking for novel drug discovery.
@en
P2093
P1476
Automated docking for novel drug discovery.
@en
P2093
José Correa-Basurto
Marlet Martínez-Archundia
Martiniano Bello
P304
P356
10.1517/17460441.2013.794780
P407
P577
2013-05-06T00:00:00Z