Section “Pharmacology, chemoinformatics and chemical biology”

Section “Pharmacology, Chemoinformatics, and Chemical Biology” focuses on the discovery and development of pharmaceuticals using in silico methods.

Main areas of the section:

• omics data and network pharmacology for identifying potential biomarkers and molecular targets;
• discovery and optimization of pharmacological compounds using structure-based molecular modeling of the target macromolecule;
• discovery and optimization of pharmacological compounds using machine learning and artificial intelligence based on ligand structures;
• computer-aided screening and design of multi-target pharmacological compounds with pleiotropic mechanisms of action;
• drug repurposing based on in silico hypothesis generation;
• computational toxicology and safety assessment of potential drug candidates;
• use of digital twins to reduce the scope of experimental studies in pharmacology and toxicology;
• development of in silico models: information sources and data quality;
• regulatory and ethical aspects of applying computational drug design methods.