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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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| Vydáno v: | J Comput Aided Mol Des |
|---|---|
| Hlavní autoři: | , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2018
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| 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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