Current Status of Computational Approaches for Small Molecule Drug Discovery

Abstract

2024 has been an exciting year for computational sciences, with the Nobel Prize in Physics awarded for “artificial neural network” and the Nobel Prize in Chemistry presented for “protein structure prediction and design”. Given the rapid advancements in Computer-Aided Drug Design (CADD) and Artificial Intelligence in Drug Discovery (AIDD), a document summarizing their current standing and future directions would be timely and relevant to the readership of Journal of Medicinal Chemistry. This piece of commentary aims to highlight recent developments, key challenges, and potential synergies between these fields, contributing to ongoing discussions in the literature and scientific blogs.