A neuro-fuzzy approach to virtual screening in molecular bioinformatics

作者：Paetz J^*; Schneider G

来源：Fuzzy Sets and Systems, 2005, 152(1): 67-82.

DOI：10.1016/j.fss.2004.10.015

• neuro-fuzzy system
• local rules
• pharmacophore descriptor
• virtual screening

Molecular bioinformatics is a transdisciplinary working area. One hot topic is the design of drugs using computers and intelligent algorithms. This is known as in silico approach. We use a new in silico approach for separating active ligand molecules from inactive ones for different drug targets. This kind of retrospective virtual screening is performed by using encoded molecule data and a neuro-fuzzy methodology for classification, feature selection, and rule generation. We generate rules in a retrospective screening process that identify regions, where clearly more active compounds can be found compared to their a priori probability. We show that our approach is superior to a common descriptor-based standard technique.

• 出版日期2005-5-16