New fragment weighting scheme for the bayesian inference network in ligand-based virtual screening

• Main Authors: Mohammed Hasan, Ammar Abdo, Salim, Naomie
• Format: Article
• Published: American Chemical Society 2011
• Subjects: HD28 Management. Industrial Management; QA75 Electronic computers. Computer science
• Online Access: http://eprints.utm.my/id/eprint/29463/; http://dx.doi.org/10.1021/ci100232h

Many of the conventional similarity methods assume that molecular fragments that do not relate to biological activity carry the same weight as the important ones. One possible approach to this problem is to use the Bayesian inference network (BIN), which models molecules and reference structures as...