Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …

The concept of drug-likeness, established from the analyses of the physiochemical
properties or/and structural features of existing small organic drugs or/and drug candidates …

The goal of this paper is to estimate the number of realistic drug-like molecules which could
ever be synthesized. Unlike previous studies based on exhaustive enumeration of molecular …

Ever since the first automated de novo design techniques were conceived only 15 years
ago, the computer-based design of hit and lead structure candidates has emerged as a …

Many metabolomics, and other high-content or high-throughput, experiments are set up
such that the primary aim is the discovery of biomarker metabolites that can discriminate …

Chemoinformatics draws upon techniques from many disciplines including computer
science, mathematics, computational chemistry and data visualisation to tackle these …

Quantitative structure-activity relationships (QSARs) have important applications in drug
discovery research, environmental fate modeling, property prediction, etc. Validation has …

There is increasing acceptance of high‐throughput technologies for the discovery,
development, and optimization of materials and catalysts in industry. Over the years, the …

Drug discovery is a challenging multi-objective problem where numerous pharmaceutically
important objectives need to be adequately satisfied for a solution to be found. The problem …

Bioisosteric replacement and scaffold hopping are twin methods used in drug design to
improve the synthetic accessibility, potency and drug like properties of a compound and to …