Rapid advancing computational technologies have greatly speeded up the development of computer-aided drug design (CADD). Recently, pharmaceutical companies have increasingly shifted their attentions toward traditional Chinese medicine (TCM) for novel lead compounds. Despite the growing number of studies on TCM, there is no free 3D small molecular structure database of TCM available for virtual ...

Biological entities are involved in complicated and complex connections; hence, discovering biological information using network biology ideas is critical. In the past few years, has emerged as an integrative systems-level approach for understanding interpreting these interactions. analysis one method reducing enormous data sets to clinically useful knowledge disease diagnosis, prognosis, treat...

A wealth of interesting computational problems arises in proposed methods for discovering new pharmaceuticals. This paper surveys our recent work in three key areas, using a Physical Geometric Algorithm (PGA) approach to data interpretation, experiment planning, and drug design: (1) Data-directed computational protocols for highthroughput protein structure determination. A key component of stru...