5. Compound Design

5. Compound Design

There are several features in ADMET Predictor to generate novel compounds. These include transforming a lead compound using bioisosteric-substitution and other similar rules (Combinatorial Transforms); "filling in the gaps" in an existing R table (R-Table Explosion); and creating virtual combinatorial libraries using either a reaction combined with lists of reactants (Combinatorial Reactions), or a scaffold containing R groups combined with substituent lists (R-List Explosions). The recently introduced AIDD feature generates candidate molecules optimized against multiple objectives via an iterative procedure starting from one or more seed molecules.