Christian Dominguez

    0followers

    Computational chemistry × AI agents. I build tested drug-discovery skills (RDKit triage, ADMET, docking prep, SAR, ChEMBL scouting) where every number comes from a deterministic script, not the model.

    5 skills
    0 downloads
    Joined Oct 2026

    Skills by Christian Dominguez (5)

    Target scout: ChEMBL compounds, drugs and PubMed papers

    by Christian Dominguez

    $12

    From a target name or UniProt ID: the ChEMBL target, most potent compounds (CSV), approved and clinical drugs, and recent PubMed papers.

    1
    0

    SAR report: scaffolds, matched pairs and activity cliffs

    by Christian Dominguez

    $12

    Turn a compound + activity CSV into scaffold groups, matched-pair transformations, activity cliffs and next compounds to make.

    1
    0

    PDB prep for docking: receptor, ligand and Vina box

    by Christian Dominguez

    $12

    Fetch or load a PDB, clean it, extract the ligand, list binding-site residues and output a ready-to-paste Vina/Gnina box.

    1
    0

    ADMET risk screen: solubility, absorption, BBB, hERG

    by Christian Dominguez

    $12

    Rule-based ESOL solubility, Egan oral absorption, BBB, hERG and tox-risk flags, each with a concrete med-chem fix.

    1
    0

    RDKit compound triage: drug likeness, PAINS and Brenk

    by Christian Dominguez

    Free

    Validate and standardize SMILES, compute Lipinski/Veber/QED, flag PAINS and Brenk alerts, and get a pass/review/fail verdict per compound.

    1
    0