Synthetic

The Synthetic tool is an advanced, web-based computational platform designed to bridge the gap between protein engineering and small-molecule drug discovery by transforming amino acid sequences of enzymes or proteins into functionally equivalent synthetic compounds. Following a realistic pharmaceutical R&D pipeline, the tool employs a structured, stepwise approach that begins with protein sequence input and active site identification, proceeds through pharmacophore feature extraction based on key molecular interactions such as hydrogen bonding, charge complementarity, and hydrophobic regions, and culminates in the generation and screening of small-molecule libraries. Crucially, the platform integrates comprehensive molecular dynamics simulations to assess conformational stability, binding energies, and interaction dynamics using parameters like force fields, temperature, pressure, and simulation time. Additionally, it performs full ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling predicting critical pharmacokinetic and safety endpoints such as intestinal absorption, plasma protein binding, CYP450 metabolism, and cardiotoxicity risks thereby enabling the prioritization of compounds with optimal efficacy and developmental viability. Built as an interactive HTML application without reliance on AI or 3D structure generation, Synthetic offers an accessible, scientifically grounded environment for researchers to explore protein-mimetic compound design within a validated computational framework used in modern drug discovery.