Computational Approaches for Drug Discovery: A Review of Artificial Intelligence Techniques for ADME/T Prediction and Virtual Screening
Deepak Menon, Achyut M Sharma, R. Ani · 2024
Drug discovery, traditionally reliant on extensive experimental work and significant financial investments, often faces high failure rates and prolonged timelines. Recent advancements in computational methods and machine learning techniques aim to streamline this process. This study introduces VISMAI, a tool designed for virtual screening with modules for descriptor calculation, fingerprint generation, and drug-likeness prediction. Using SMILES strings and a GCNN-based model, VISMAI accurately assesses drug-likeness.