With the recent explosion of chemical libraries beyond a billion molecules, more efficient
virtual screening approaches are needed. The Deep Docking (DD) platform enables up to …

Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Quantitative structure–activity relationship (QSAR) modelling, an approach that was
introduced 60 years ago, is widely used in computer-aided drug design. In recent years …

Molecular optimization is a fundamental goal in the chemical sciences and is of central
interest to drug and material design. In recent years, significant progress has been made in …

Structure-based virtual screening is an important tool in early stage drug discovery that
scores the interactions between a target protein and candidate ligands. As virtual libraries …

Drug discovery is a rigorous process that requires billion dollars of investments and decades
of research to bring a molecule “from bench to a bedside”. While virtual docking can …

Computer-driven molecular design combines the principles of chemistry, physics, and
artificial intelligence to identify chemical compounds with tailored properties. While quantum …

High-throughput virtual screening is an indispensable technique utilized in the discovery of
small molecules. In cases where the library of molecules is exceedingly large, the cost of an …

Introduction: Artificial intelligence (AI) and machine learning (ML) are increasingly used in
many aspects of drug discovery. Larger data sizes and methods such as Deep Neural …

Recent efforts to synthetically expand drug‐like chemical libraries have led to the
emergence of unprecedently large virtual databases. This surge of make‐on‐demand …