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Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3: Binding Free Energies between Flexible Ligands and Rigid Receptors

We participated in Subchallenges 1 and 2 of the Drug Design Data Resource (D3R) Grand Challenge 3. To prepare our submissions, we performed molecular docking with UCSF DOCK 6 and binding potential of mean force (BPMF) calculations — free energy calculations between flexible ligands and rigid recepto...

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Podrobná bibliografie
Vydáno v:J Comput Aided Mol Des
Hlavní autoři: Xie, Bing, Minh, David D. L.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2018
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6363907/
https://ncbi.nlm.nih.gov/pubmed/30084078
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0143-9
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