[Computer prediction of biological activity spectra for low-molecular peptides and peptidomimetics].
The wide variety of the biological effects of peptides and their high activity are the main reasons for the search for new basic drug structures among them. The most promising compounds can be selected using the PASS computer system (Prediction of Activity Spectra for Substances). This system was originally developed to predict the activities of low-molecular "drug-like" organic compounds. Its predictive capacity is described here by the example of 134 peptides and peptidomimetics with nine known biological activities. Its average predictive power is shown to be approximately 97%. Such an accuracy demonstrates that computer prediction can be applied both to the evaluation of effects and mechanisms of action of endogenous and synthetic peptides and to the screening of new therapeutic agents among the most promising basic structures.
Martynova
N B
NB
Institute of Biomedical Chemistry, Russian Academy of Biomedical Sciences, Moscow, Russia. vvp@ibmh.msk.su
Filimonov
D A
DA
Poroĭkov
V V
VV
D000818:Animals; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D006801:Humans; D008024:Ligands; D008970:Molecular Weight; D010455:Peptides / Q000737:chemistry* / Q000494:pharmacology; D011237:Predictive Value of Tests; D012984:Software
D008024:Ligands; D010455:Peptides