Abstract. A machine learning-based approach to the prediction of molecular bioactivity in new drugs is proposed. Two important aspects are considered for the task: feature subset s...
We present a new representation for a genetic algorithm to evolve molecular structures representing possible drugs that bind to a given protein target receptor. Our representation...
The main task of drug discovery is to find novel bioactive molecules, i.e., chemical compounds that, for example, protect human cells against a virus. One way to support solving t...
Heiko Hofer, Christian Borgelt, Michael R. Berthol...
: It has tremendous values for both drug discovery and basic research to develop a solid bioinformatical tool for guiding peptide reagent design. Based on the physical and chemical...
Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Cheng-Hua Wang,...
Increased availability of large repositories of chemical compounds has created new challenges and opportunities for the application of data-mining and indexing techniques to probl...