Question

How does the web of the frog react to the addition of a drug on its web?

Answer 1

The de novo drug design module is based on a new version of the LEA3D engine (25). This program creates new molecules either from scratch or based on a user-defined scaffold on which substituents have to be optimized. The procedure is a fragment-based approach that uses a genetic algorithm to optimize the combination of fragments. The algorithm dynamically evolves a population of molecules through their modifications by mutation and crossover operators.