A study that used molecular dynamics simulations to built pharmacophores. To build the pharmacophores, a python library named PharMD was developed.
Representative pharmacophores were selected using hashes instead of the traditional clustering algorithms. Finally, the authors propose a new approach for ranking pharmacophore models called the “conformers coverage approach” that does not need knowledge from active or inactive compounds.
Polishchuk, Pavel, Alina Kutlushina, Dayana Bashirova, Olena Mokshyna, and Timur Madzhidov. “Virtual Screening Using Pharmacophore Models Retrieved from Molecular Dynamic Simulations.” International Journal of Molecular Sciences 20, no. 23 (2019): 5834.
A study that used molecular dynamics simulations to built pharmacophores. To build the pharmacophores, a python library named PharMD was developed.
Representative pharmacophores were selected using hashes instead of the traditional clustering algorithms. Finally, the authors propose a new approach for ranking pharmacophore models called the “conformers coverage approach” that does not need knowledge from active or inactive compounds.