FLAP: GRID molecular interaction fields in virtual screening. validation using the DUD data set.
about
Three-dimensional compound comparison methods and their application in drug discoveryBioGPS: navigating biological space to predict polypharmacology, off-targeting, and selectivity.BioGPS: The Music for the Chemo- and Bioinformatics Walzer.Prediction of ligand binding using an approach designed to accommodate diversity in protein-ligand interactionsFrom laptop to benchtop to bedside: structure-based drug design on protein targets.A novel approach for predicting P-glycoprotein (ABCB1) inhibition using molecular interaction fieldsIsozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic targetIdentification and validation of novel PERK inhibitors.Evaluation of Biological Activity and Computer-Aided Design of New Soft Glucocorticoids.PatchSurfers: Two methods for local molecular property-based binding ligand predictionFusing similarity rankings in ligand-based virtual screening.Comparing structural and transcriptional drug networks reveals signatures of drug activity and toxicity in transcriptional responses.Discovery of Novel, Potent, and Specific Cell-Death Inducers in the Jurkat Acute Lymphoblastic Leukemia Cell Line.Condorcet and borda count fusion method for ligand-based virtual screeningGlycosylated copper(II) ionophores as prodrugs for β-glucosidase activation in targeted cancer therapy.Hybrid ligand-alkylating agents targeting telomeric G-quadruplex structures.Bioactive Molecule Prediction Using Extreme Gradient Boosting.Chemogenomics of pyridoxal 5'-phosphate dependent enzymes.A Quantum-Based Similarity Method in Virtual Screening.Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screeningAn Ab Initio Method for Designing Multi-Target Specific Pharmacophores using Complementary Interaction Field of Aspartic Proteases.Structure-metabolism relationships in human-AOX: Chemical insights from a large database of aza-aromatic and amide compounds.Playing with opening and closing of heterocycles: using the cusmano-ruccia reaction to develop a novel class of oxadiazolothiazinones, active as calcium channel modulators and P-glycoprotein inhibitors.Design, Synthesis, and Evaluation of GLUT Inhibitors.Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA.Absolute configuration and biological profile of two thiazinooxadiazol-3-ones with L-type calcium channel activity: a study of the structural effectsFrom the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modelingStructural-Similarity-Based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical DatabasesPrediction of Drug Activity Using Molecular Fragments-Based Representation and RFE Support Vector Machine AlgorithmMolecular interaction fields in drug discovery: recent advances and future perspectives
P2860
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P2860
FLAP: GRID molecular interaction fields in virtual screening. validation using the DUD data set.
description
2010 nî lūn-bûn
@nan
2010 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
FLAP: GRID molecular interacti ...... dation using the DUD data set.
@ast
FLAP: GRID molecular interacti ...... dation using the DUD data set.
@en
type
label
FLAP: GRID molecular interacti ...... dation using the DUD data set.
@ast
FLAP: GRID molecular interacti ...... dation using the DUD data set.
@en
prefLabel
FLAP: GRID molecular interacti ...... dation using the DUD data set.
@ast
FLAP: GRID molecular interacti ...... dation using the DUD data set.
@en
P2093
P356
P1476
FLAP: GRID molecular interacti ...... dation using the DUD data set.
@en
P2093
Emanuele Carosati
Sergio Clementi
Simon Cross
P304
P356
10.1021/CI100221G
P577
2010-08-01T00:00:00Z