It is generally recognized that drug discovery and development are very time and resources
consuming processes. There is an ever growing effort to apply computational power to the …

The ield of computer aided drug design and discovery (CADDD) is a rapidly growing area
that has seen many successes in the last few years. Many giant pharmaceutical companies …

The understanding and optimization of protein-ligand interactions are instrumental to
medicinal chemists investigating potential drug candidates. Over the past couple of …

The great importance of the ability to quantitatively predict the properties of ionic liquids (ILs)
using quantitative structure–property relationships (QSPR) models necessitates the …

Computer-assisted molecular design supports drug discovery by suggesting novel
chemotypes and compound modifications for lead structure optimization. While the aspect of …

Virtual compound libraries are increasingly being used in computer-assisted drug discovery
applications and have led to numerous successful cases. This paper aims to examine the …

Introduction Deep discriminative and generative neural-network models are becoming an
integral part of the modern approach to ligand-based novel drug discovery. The variety of …

Computational screening of compound databases has become increasingly popular in
pharmaceutical research. Virtual screening approaches can roughly be divided into target …

Drug development is an intrinsically risky business. Like a high stakes poker game the entry
costs are high and the probability of winning is low. Indeed, only a tiny percentage of lead …

Drug discovery and development is generally done in the commercial rather than the
academic realm. Drug discovery involves target discovery and validation, lead identification …