Photopharmacology is an attractive approach for achieving targeted drug action with the use
of light. In photopharmacology, molecular photoswitches are introduced into the structure of …

The accurate modeling and prediction of small molecule properties and bioactivities depend
on the critical choice of molecular representation. Decades of informatics-driven research …

Molecular “fingerprints” encoding structural information are the workhorse of
cheminformatics and machine learning in drug discovery applications. However, fingerprint …

Abstract Structure‐based ligand design in medicinal chemistry and crop protection relies on
the identification and quantification of weak noncovalent interactions and understanding the …

Drug molecules consist of a few tens of atoms connected by covalent bonds. How many
such molecules are possible in total and what is their structure? This question is of pressing …

Abstract Pharmit (http://pharmit. csb. pitt. edu) provides an online, interactive environment for
the virtual screening of large compound databases using pharmacophores, molecular …

Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

One application area of computational methods in drug discovery is the automated design of
small molecules. Despite the large number of publications describing methods and their …

All pharmaceutical products contain organic molecules; the source may be a natural product
or a fully synthetic molecule, or a combination of both. Thus, it follows that organic chemistry …

Appropriate tuning of binding selectivity is a primary objective in the discovery and
optimization of a compound on the path toward developing a drug. The environment in …