Ontology highlight
ABSTRACT:
SUBMITTER: Vorsilak M
PROVIDER: S-EPMC7238540 | biostudies-literature | 2020 May
REPOSITORIES: biostudies-literature
Voršilák Milan M Kolář Michal M Čmelo Ivan I Svozil Daniel D
Journal of cheminformatics 20200520 1
SYBA (SYnthetic Bayesian Accessibility) is a fragment-based method for the rapid classification of organic compounds as easy- (ES) or hard-to-synthesize (HS). It is based on a Bernoulli naïve Bayes classifier that is used to assign SYBA score contributions to individual fragments based on their frequencies in the database of ES and HS molecules. SYBA was trained on ES molecules available in the ZINC15 database and on HS molecules generated by the Nonpher methodology. SYBA was compared with a ran ...[more]