MolEvolver Pro v3

MolEvolver Pro v3 is an experimental web‑based tool that runs a genetic‑algorithm simulation to generate and evolve small‑molecule drug candidates in real time. Users can configure parameters such as population size, number of generations, mutation and crossover rates, and apply a range of drug‑likeness filters (Lipinski, Veber, PAINS, etc.). The interface displays a live stream of generated structures, fitness scores, and key physicochemical properties, allowing inspection of individual molecules and export of results as CSV.

The software targets computational chemists, medicinal chemists, and drug‑discovery researchers who want to explore chemical space interactively without installing local software. It provides on‑the‑fly analytics, including QED, synthetic accessibility, and scaffold diversity, and supports filtering by multiple standard criteria to focus on lead‑like compounds.

Distinctive features include a real‑time visual feed of evolving molecules, adaptive mutation control, and a “Hall of Fame” that records the highest‑fitness structures across generations. All generated molecules are stored in a searchable library, enabling downstream analysis and export.