Binding free energies for the SAMPL8 CB8 “Drugs of Abuse” challenge from umbrella sampling combined with Hamiltonian replica exchange Daniel MarkthalerHamzeh KrausNiels Hansen OriginalPaper Open access 03 January 2022 Pages: 1 - 9
Binding site identification of G protein-coupled receptors through a 3D Zernike polynomials-based method: application to C. elegans olfactory receptors Lorenzo Di RienzoLuca De FlaviisEdoardo Milanetti OriginalPaper Open access 01 January 2022 Pages: 11 - 24
Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking Sergio R. RiboneS. Alexis PazMarcos A. Villarreal OriginalPaper 26 November 2021 Pages: 25 - 37
Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study Lubabah A. MousaMa’mon M. HatmalMutasem Taha OriginalPaper 21 January 2022 Pages: 39 - 62
Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge Solmaz AzimiJoe Z. WuEmilio Gallicchio OriginalPaper 21 January 2022 Pages: 63 - 76
Turbo prediction: a new approach for bioactivity prediction Ammar AbdoMaude Pupin OriginalPaper 21 January 2022 Pages: 77 - 85