Ontology highlight
ABSTRACT:
SUBMITTER: Mayr F
PROVIDER: S-EPMC9204323 | biostudies-literature | 2022
REPOSITORIES: biostudies-literature
Mayr Fritz F Wieder Marcus M Wieder Oliver O Langer Thierry T
Frontiers in chemistry 20220526
Enumerating protonation states and calculating microstate pK <sub><i>a</i></sub> values of small molecules is an important yet challenging task for lead optimization and molecular modeling. Commercial and non-commercial solutions have notable limitations such as restrictive and expensive licenses, high CPU/GPU hour requirements, or the need for expert knowledge to set up and use. We present a graph neural network model that is trained on 714,906 calculated microstate pK <sub><i>a</i></sub> predi ...[more]