Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery.

ABSTRACT: The past decade has witnessed a paradigm shift in preclinical drug discovery with structure-based drug design (SBDD) making a comeback while high-throughput screening (HTS) methods have continued to generate disappointing results. There is a deficit of information between identified hits and the many criteria that must be fulfilled in parallel to convert them into preclinical candidates that have a real chance to become a drug. This gap can be bridged by investigating the interactions between the ligands and their receptors. Accurate calculations of the free energy of binding are still elusive; however progresses were made with respect to how one may deal with the versatile role of water. A corpus of knowledge combining X-ray structures, bioinformatics and molecular modeling techniques now

SUBMITTER: Lounnas V 

PROVIDER: S-EPMC3962124 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature