Why do we need so many chemical similarity search methods?
Computational tools to search chemical structure databases are essential to finding leads early in a drug discovery project. Similarity methods are among the most diverse and most useful. We will present some lessons we have gathered over many years experience with in-house methods on several therapeutic problems. The effectiveness of any similarity method can vary greatly from one biological activity to another in a way that is difficult to predict. Also, any two methods tend to select different subsets of actives from a database, so it is advisable to use several search methods where possible.
Sheridan
Robert P
RP
Dept of Molecular Systems, RY50SW-100 Merck Research Laboratories, Rahway, NJ 07065, USA. sheridan@merck.com
Kearsley
Simon K
SK
D003661:Decision Support Techniques; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D006801:Humans; D008968:Molecular Conformation; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship