Algorithm mapping to hardware and software models of coarse- and fine-grained parallelism in GeauxDock.

Benchmarking data for docking simulations conducted for the CCDC/Astex dataset using various computing devices.

Adverse effects of drugs (AEDs) continue to be a major cause of drug withdrawals in both development and postmarketing. While liver-related AEDs are a major concern for drug...

In recent years, the field of quantitative structure–activity/property relationship (QSAR/QSPR) modeling has developed into a stable technology capable of reliably predicting...

Summary of final clinical endpoint definitions and operational considerations.

Taqman gene expression assays used in the study.

Kepner-Tregoe Decision Analysis is a logic-based tool that has been used by AstraZeneca to prioritise the investigation of alternative routes to drug candidates. This paper...

PAPI preset events used to assess the code performance.

An expeditious synthetic approach to chiral phenol 1, a key building block in the preparation of a series of drug candidates, is reported. The strategy includes a cost-effective...

Significant progress has been made in prospectively designing molecules using the central nervous system multiparameter optimization (CNS MPO) desirability tool, as evidenced by...

Computational modeling of drug binding to proteins is an integral component of direct drug design. Particularly, structure-based virtual screening is often used to perform...