Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge

Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge

Item
http://www.wikidata.org/entity/Q40578605
Charting a Path to Success in Virtual ScreeningIllustrating and homology modeling the proteins of the Zika virus.Identification of a novel drug lead that inhibits HCV infection and cell-to-cell transmission by targeting the HCV E2 glycoproteinA virtual screen discovers novel, fragment-sized inhibitors of Mycobacterium tuberculosis InhAVirtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy EstimationFree Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase.Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.Review structure- and dynamics-based computational design of anticancer drugs.Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV proteaseAbsolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.Assessment of a Single Decoupling Alchemical Approach for the Calculation of the Absolute Binding Free Energies of Protein-Peptide Complexes.
P2860

Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge

Item
http://www.wikidata.org/entity/Q40578605
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
2014年论文
@zh
2014年论文
@zh-cn
name
Virtual screening with AutoDoc ...... otein-ligand binding challenge
@en
type
label
Virtual screening with AutoDoc ...... otein-ligand binding challenge
@en
prefLabel
Virtual screening with AutoDoc ...... otein-ligand binding challenge
@en
P1433
P1476
P2093
P2860
P2888
P304
P31
P356
P433
P478
P50
P577
P6179
P698
P921
P932
P356
P1433
P1476
Virtual screening with AutoDoc ...... otein-ligand binding challenge
@en
P2093
P2860
P2888
P304
P31
P356
P433
P478
P50
P577
P6179
P698
P921
P932