Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.
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Optimal affinity ranking for automated virtual screening validated in prospective D3R grand challenges.Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2.Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2.Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking.Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization.
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Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.
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article científic
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article scientifique
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articolo scientifico
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artigo científico
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bilimsel makale
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scientific article published on 26 August 2016
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Binding-affinity predictions o ...... , and free-energy simulations.
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Binding-affinity predictions o ...... , and free-energy simulations.
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type
label
Binding-affinity predictions o ...... , and free-energy simulations.
@en
Binding-affinity predictions o ...... , and free-energy simulations.
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Binding-affinity predictions o ...... , and free-energy simulations.
@en
Binding-affinity predictions o ...... , and free-energy simulations.
@nl
P2860
P50
P1476
Binding-affinity predictions o ...... , and free-energy simulations.
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P2093
Majda Misini Ignjatović
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P2888
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10.1007/S10822-016-9942-Z
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2016-08-26T00:00:00Z