JChem AnalogMaker: A software for generating targeted novel synthetically feasible lead molecules

poster · 17 years ago
by Szabolcs Csepregi, Miklós Vargyas, György Pirok, Ferenc Csizmadia, Nóra Máté, Modest von Korff, Matthias Steger (ChemAxon)

JChem AnalogMaker is a program for de novo design and lead optimization. It uses an evolutionary search algorithm to optimize fragment-built molecules against a user customizable goal function.

The goal function is formulated by the user in our Chemical Terms language, which includes the description of (dis)similarity (e.g. pharmacophore similarity to a set of known actives, chemical dissimilarity from licensed drug molecules), property calculations (pKa, logD, logP, polar surface area, partial charge, etc.), substructure searches and Lipinski-like rules.

To target synthetic accessibility, the building blocks of the generated candidate molecules are fragments resulting from our Fragmenter tool. The Fragmenter tool cleaves molecules of a library based on RECAP cleavage rules or the user's own reaction equations. In this way all fragment connections made by AnalogMaker correspond to transformations having synthetic equivalents.

The evolutionary optimization algorithm is also highly customizable and incorporates elements from genetic algorithms, simulated annealing and TOPAS.

227th ACS National Meeting · March 28 - April 1, 2004 · Anaheim, California