The development of publically-available chemical probes for the purpose of target exploration is a new paradigm in drug discovery.
Water is one of the simplest molecules in existence, but also one of the most important in biological and engineered systems.
Shrewd selection of screening compounds is one of the most vital enabling steps in the drug discovery process.
Inhomogeneous fluid solvation theory (IFST) is a statistical mechanical framework for calculating the effect of a solute on the free energy of the surrounding solvent relative to its bulk state.
The druggability of a protein target is defined as the relative ease or difficulty of developing a small molecule that can effectively modulate the protein’s activity in vivo.
Computational molecular design is a useful tool in modern drug discovery. Virtual screening is an approach that evaluates individual members of compound libraries.