Ari Harrison

@ariharrisonlab

founder/CEO, NovoMCP · The open computational chemistry engine

USA

novomcp.com

Joined January 2023

71 Following

27 Followers

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Ari Harrison
@ariharrisonlab
17h
molecular property profiling inside Microsoft Word. sideload the add-in, point it at your local or hosted engine, and profile any SMILES in the document. it installs by manifest sideload. Apache-2.0. github.com/NovoMCP/novomc… #compchem #cheminformatics #drugdiscovery #opensource
Ari Harrison
@ariharrisonlab
Oct 6
similarity search on the engine is reproducible. the same query SMILES over the same corpus returns the same neighbors, every time. exact Tanimoto over 122,454,458 compounds, deterministic by design. github.com/NovoMCP/simila… #compchem #cheminformatics #drugdiscovery #opensource
Ari Harrison
@ariharrisonlab
Oct 5
every number the engine returns is real model output. when a model's weights are unavailable, the endpoint returns 503 with a reason, in place of a value. one rule across the engine. github.com/NovoMCP/novomc… #compchem #cheminformatics #drugdiscovery #opensource
Ari Harrison
@ariharrisonlab
Oct 4
scaffold hopping as a service. swap ring systems, benzene to pyridine, cyclohexane to piperidine, and rank by QED. stateless. scoring delegates to the ADMET and property services. github.com/NovoMCP/lead-o… #compchem #cheminformatics #drugdiscovery #opensource
Ari Harrison
@ariharrisonlab
Oct 3
conformer generation and geometry relaxation are the slow step. the ALCHEMI path runs RDKit ETKDG, then batched FIRE with MACE-MPA-0 energies, the whole ensemble in one GPU pass. on CPU it runs CREST and ASE. github.com/NovoMCP/novomc… #compchem #cheminformatics #drugdiscovery