Journal
DRUG DISCOVERY TODAY
Volume 7, Issue 17, Pages 903-911Publisher
ELSEVIER SCI LTD
DOI: 10.1016/S1359-6446(02)02411-X
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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.
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