3D QSAR in modern drug design.

摘要: The belief that there is a direct relationship between chemical structure and biological activity of therapeutic agents fundamental to the field medicinal chemistry. Indeed, efforts early chemists focused on well-defined structural modifications active lead compounds as molecules were developed into drugs. properties like solvent partitioning was recognized over century ago [1]. Almost 40 years ago, Hansch, Fujita co-workers invented Quantitative Structure-Activity Relationships (QSAR) [2]. In this approach hole molecule parameters such LogPo/w (the partition coefficient for 1-octanol/water partitioning),[3] molar refractivity, shape topology indices [4], etc. groups related are statistically correlated with measures obtain QSAR equation. This equation relates easy measure (or predict/calculate) values more difficult activities. Once obtained, verified found be “predictive,” new entities may or not exist can easily predicted. Numerous success stories from past four decades validate activity.