Neural Networks in the Design of Molecules with Affinity to Selected Protein Domains.

ABSTRACT: Drug design with machine learning support can speed up new drug discoveries. While current databases of known compounds are smaller in magnitude (approximately 108), the number of small drug-like molecules is estimated to be between 1023 and 1060. The use of molecular docking algorithms can help in new drug development by sieving out the worst drug-receptor complexes. New chemical spaces can be efficiently searched with the application of artificial intelligence. From that, new structures can be proposed. The research proposed aims to create new chemical structures supported by a deep neural network that will possess an affinity to the selected protein domains. Transferring chemical structures into SELFIES codes helped us pass chemical information to a neural network. On the basis of vecto

SUBMITTER: Nowak D 

PROVIDER: S-EPMC9865393 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature