Wilcken, Rainer (2018) SAMPL6: pKa prediction blind challenge submission. D3R Drug Design Data Resource - online resource.

Abstract

In a collaboration with Prof. Stefan Grimme (Bonn University, Germany) we will submit predicted pKa (dissociation constant) values for the pKa prediction part of the SAMPL6 challenge (https://drugdesigndata.org/about/sampl6/pka-prediction).

The SAMPL6 challenge is a public challenge where participants are invited to submit predictions of microscopic and macroscopic pKa values of 24 small molecules. The structures of the small molecules are in the public domain and can be found here: https://github.com/MobleyLab/SAMPL6/blob/pKa/images/pKa_challenge_small_molecules.jpg .

We will apply the conformational workflow ReSCoSS (previously externally presented as OAK IDs 32054 and 34000) to this challenge.

All molecules treated are in the public domain and the tools used have all been previously published. In line with the concept of the SAMPL6 challenge, we plan to submit the predicted values to the SAMPL6 challenge organizers, and for generating them we are collaborating with Prof. Grimme's group.

Item Type:	Article
Date Deposited:	06 Mar 2018 00:45
Last Modified:	06 Mar 2018 00:45
URI:	https://oak.novartis.com/id/eprint/35092