Several technology-based strategies have been developed to address the significance of
the two phases of drug discovery: hit identification and lead identification. Structure-based …

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

We have developed a new version (2.0) of the de novo drug design program LigBuilder.
With LigBuilder 2.0, the synthesis accessibility of designed compounds can be analyzed …

Effective virtual screening relies on our ability to make accurate prediction of protein‐ligand
binding, which remains a great challenge. In this work, utilizing the molecular‐mechanics …

Rational design is applied in the discovery of novel lead drugs. Its rapid development is
mainly attributed to the tremendous advancements in the computer science, statistics …

Computer‐assisted drug design is evolving as a source of innovation for drug discovery. In
particular, de novo design approaches are being increasingly applied to find novel drug‐like …

This book guides medicinal chemists in how to implement early ADMET testing in their
workflow in order to improve both the speed and efficiency of their efforts. Although many …

A novel one-pot azide–alkyne/ketenimine–nitrone cycloaddition sequence that is induced by
copper (I) and allows the transformation of sulfonyl azides, alkynes, and nitrones to highly …

This paper gives a brief history of the development of chemoinformatics since the first
studies in the late 1950s and early 1960s of methods for searching databases of chemical …

In this account, a rapid retrosynthesis-based scoring method for the assessment of synthetic
accessibility of drug-like molecules, called RASA (R etrosynthesis-based A ssessment of S …