John J. Wendoloski

TL;DR: The effective range of physicochemical properties presented here can be used in the design of drug-like combinatorial libraries as well as in developing a more efficient corporate medicinal chemistry library.

TL;DR: In this article, an extensive reparametrization of the atomic log P values and a detailed comparison of the performance of ALOGP and CLOGP methods on the Pomona Medchem database were presented.

TL;DR: The crystal structure of erythropoietin complexed to the extracellular ligand-binding domains of the erymorphic receptor, determined at 1.9 Å from two crystal forms, shows that erythrooiet in imposes a unique 120° angular relationship and orientation that is responsible for optimal signalling through intracellular kinase pathways.

TL;DR: This work explored rapid and accurate means of computing solvation free energies from the covalent structures of organic molecules and compared the results on a test set with the GB/SA solvation model.

TL;DR: In this paper, a full account of how to calculate the electrostatic binding energy using the finite difference solution to the linearized Poisson Boltzmann equation (FDPB) for protein-ligand systems is described.