about
Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performanceOptimal assignment methods for ligand-based virtual screeningComparing neural-network scoring functions and the state of the art: applications to common library screeningAMMOS: Automated Molecular Mechanics Optimization tool for in silico ScreeningInhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epitheliaHydrogen bonding penalty upon ligand bindingSpherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitorsThe power metric: a new statistically robust enrichment-type metric for virtual screening applications with early recovery capabilityMagnesium-binding architectures in RNA crystal structures: validation, binding preferences, classification and motif detection.Models of protein-ligand crystal structures: trust, but verifyConformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric seriesBenchmarking methods and data sets for ligand enrichment assessment in virtual screening.MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening.Advances in computational methods to predict the biological activity of compounds.SimiCon: a web tool for protein-ligand model comparison through calculation of equivalent atomic contacts.Advances and challenges in protein-ligand dockingOptimization and visualization of the edge weights in optimal assignment methods for virtual screening.CSAR benchmark exercise of 2010: selection of the protein-ligand complexes.Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy.CrossDocker: a tool for performing cross-docking using Autodock Vina.An in silico high-throughput screen identifies potential selective inhibitors for the non-receptor tyrosine kinase Pyk2.Hunting for predictive computational drug-discovery models.Construction and test of ligand decoy sets using MDock: community structure-activity resource benchmarks for binding mode prediction.3D-Lab: a collaborative web-based platform for molecular modeling.Bioactive Molecules: Perfectly Shaped for Their Target?Rationalizing tight ligand binding through cooperative interaction networks.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 screeningImportance of consensus region of multiple-ligand templates in a virtual screening methodDirectory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarkingDiscriminating Agonist from Antagonist Ligands of the Nuclear Receptors Using Different Chemoinformatics Approaches.Decoys Selection in Benchmarking Datasets: Overview and Perspectives.A pose prediction approach based on ligand 3D shape similarity.Challenges and advances in structure-based virtual screening.Discover natural compounds as potential phosphodiesterase-4B inhibitors via computational approaches.Designing a ligand for pharmaceutical purposesOnline structure-based screening of purchasable approved drugs and natural compounds: retrospective examples of drug repositioning on cancer targets
P2860
Q27902269-7A517EDE-6BEB-4A7A-9B3C-1BE8465A155DQ27998698-86C8A90B-11AF-4945-AEA8-9D52C96C92FFQ28292041-D7CCA911-80A1-4930-933B-9E9A8FBD55BCQ28474233-6C1ED133-F931-4D57-A5BB-514BE8D96771Q28477589-C31D7732-E388-4702-8036-16F4324382CFQ28478621-CB8B5213-A757-498E-8D99-4E482A7AE5DAQ28479435-34407EFA-3605-456F-8BB6-C40AA66B7F40Q28745255-C93560CB-0934-49EE-985D-BF053D412FBCQ30300321-B1C3B33B-C3C8-403A-AC00-5B0209B9599DQ30371590-6CCBA3DD-ECF0-4C96-9993-9B09925EA466Q30494222-A95277C3-60AA-47B7-89DD-80A207173663Q30543685-C1EAE8EB-492A-4611-B88B-FD51CF727B0AQ30875193-5EF8B2AD-BE20-4A68-BE91-4B915F3131C6Q33327574-14C5EBCB-DB44-4900-89CB-70662C37DAB9Q34289760-B5E1CB08-6BB5-4F8A-B847-B829945249E4Q34310655-F7618E58-E82D-4DFA-9CF7-10B00EBFE1F4Q34377911-02743245-DD88-46F4-A868-2C8DA800D7EBQ34637014-F37A51DE-D3E0-45C9-A296-48C22A69C5FAQ35232599-0FB3EF5F-F3E9-4DF7-91CB-5C8E67A2D252Q35243615-A0429F34-56C5-4E2F-ADF3-6D2DA40E939FQ36139212-06A1F59F-F7F4-4999-979D-86831C45998EQ36390162-E55F4927-6949-4C16-9442-DB172BE9BC43Q37202836-B2CF5D70-148A-4E7D-9B14-A4BDAB2DFA21Q38672355-F60F3F6E-EE5C-4626-AADB-2B5CCC21186AQ38826181-0E1A273F-9FD9-414C-84B8-1992FC8FF9BEQ39550903-38EAE0DA-7400-4D11-8F6A-AA38B242E110Q39999558-2B030AAD-68F0-4052-AA51-2824E6880D34Q40616404-473EDB50-2D74-4299-B50B-FDA227D47E5EQ41227088-B25FB770-FE3F-4AB2-93A9-FE9553F81702Q42251037-D363DDA8-5E19-47A9-8A7D-656B61823444Q48185940-CC2B40B6-8BB9-49E0-9AA2-5F536E05E6FCQ49221491-7C3B7E9F-4FF2-4836-9FF5-03386BB1330BQ50616685-814CD3A5-AF43-4E14-A2BB-FFC4F67A9AB1Q51130985-72BF4006-7E87-4920-AB9F-FA2FEA88669DQ51614228-28DF0DA1-0B62-4586-A8CD-0429764DBBD6Q56979637-61EFD09D-B792-4A86-96C2-1FE62DB958BDQ58767948-F1888B29-4DDF-424E-BB15-FF9311EFDA83
P2860
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 23 January 2008
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
How to do an evaluation: pitfalls and traps.
@en
How to do an evaluation: pitfalls and traps.
@nl
type
label
How to do an evaluation: pitfalls and traps.
@en
How to do an evaluation: pitfalls and traps.
@nl
prefLabel
How to do an evaluation: pitfalls and traps.
@en
How to do an evaluation: pitfalls and traps.
@nl
P2093
P2860
P1476
How to do an evaluation: pitfalls and traps.
@en
P2093
A Geoffrey Skillman
Anthony Nicholls
Gregory L Warren
Paul C D Hawkins
P2860
P2888
P304
P356
10.1007/S10822-007-9166-3
P577
2008-01-23T00:00:00Z