In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …

Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …

Because undesirable pharmacokinetics and toxicity of candidate compounds are the main
reasons for the failure of drug development, it has been widely recognized that absorption …

Evaluating pharmacokinetic properties of small molecules is considered a key feature in
most drug development and high-throughput screening processes. Generally …

With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

Learning effective molecular feature representation to facilitate molecular property prediction
is of great significance for drug discovery. Recently, there has been a surge of interest in pre …

Network pharmacology is an emerging area of systematic drug research that attempts to
understand drug actions and interactions with multiple targets. Network pharmacology has …

For a new molecular entity (NME) to become a drug, it is not only essential to have the right
biological activity also be safe and efficient, but it is also required to have a favorable …

Highlights•ADMET modeling plays a pivotal part in drug discovery.•Chemoinformatics has
evolved into robust machine learning approaches.•Comprehensive web-based platforms for …

Highlights•Online resources facilitate in silico drug-likeness study.•Databases gathering
high quality and up to date data are essential for drug-likeness evaluation.•Web servers for …