generative-chemistry

Stage-based evaluation pipeline for generative molecular design: filters, retrosynthesis checks, docking, pose validation, reports, CLI/TUI.

Multi- and many-objective optimization in the latent space of generative chemistry models.

Validated computational drug-discovery pipeline for KRAS in pancreatic ductal adenocarcinoma (PDAC). Four validated targets (G12C/G12D/G12V/G12R), 518,662 gated compounds, three virtual screens, MM-GBSA rescoring, and a self-audit of a generative campaign whose molecules could not be synthesised. All negative results released.

Insilico Medicine — independent third-party profile of a public API surface, by API Evangelist. Insilico Medicine is a clinical-stage biotechnology company applying generative AI and robotic automation to drug discovery and development. Its Pharma.AI software suite includes PandaOmics (target discovery from multi-omics data), Chemistry42 (generativ

De novo design against the TEM-1 beta-lactamase allosteric pocket: three generative paradigms, a docking protocol validated before use, and site-selectivity controls tested against selection bias and box geometry

Generation of molecules with optimized property using bayesian optimization

Generation of molecules with a GAN

MCP server exposing REINVENT4 generative molecule design as LLM-callable tools sampling, transfer learning, staged RL with interactive scoring-function design, custom scoring plugins, and generated-molecule analysis. Runs in Docker with GPU

Target-conditioned ligand generation with Gero's ProtoBind-Diff diffusion model, with leakage-aware, novelty-filtered triage. Honest scope: candidates, not validated binders.

Exscientia — independent third-party profile of a public API surface, by API Evangelist. Exscientia was an Oxford UK-based AI-driven precision medicine and drug design company, founded in 2012 as a spin-out from the University of Dundee. Its platform combined generative chemistry (Centaur Chemist) with patient tissue-based screening (EVE, an automa

Recursion Pharmaceuticals — independent third-party profile of a public API surface, by API Evangelist. Recursion Pharmaceuticals (NASDAQ: RXRX) is a Salt Lake City-based AI-enabled drug discovery company that operates the Recursion Operating System (Recursion OS), a vertically integrated platform combining automated wet-lab cellular phenomics, tra

Iambic Therapeutics — independent third-party profile of a public API surface, by API Evangelist. Iambic Therapeutics is a clinical-stage AI drug discovery company headquartered in San Diego. Its proprietary AI platform pairs the NeuralPLexer 3D generative model for protein-ligand structure prediction with the Enchant multimodal transformer for cli

MCP server exposing REINVENT4 generative molecule design as LLM-callable tools sampling, transfer learning, staged RL with interactive scoring-function design, custom scoring plugins, and generated-molecule analysis. Runs in Docker with GPU

XtalPi — independent third-party profile of a public API surface, by API Evangelist. XtalPi is an AI-and-quantum-physics drug discovery and materials research platform company with headquarters in Cambridge, Massachusetts and major operations in Beijing, Shanghai, and Shenzhen, publicly listed on the Hong Kong Stock Exchange under stock code 2228.H