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I will curate your chemical dataset and analyse rdkit scaffolds
Cheminformatics and Computational Drug Discovery
I am an independent computational researcher working in drug discovery and cheminformatics since 2025. I use RDKit, ChEMBL and Python for bioactivity curation, scaffold and SAR analysis, chemical-spac...
About this Gig
I will assess your chemical structures and bioactivity records, document curation decisions and analyse the scaffolds in your dataset using RDKit and Python.
You receive curated tables, figures and a reproducible notebook. Rules for duplicates, units and endpoints are defined before analysis. Problematic records are flagged rather than silently corrected.
Basic: up to 1,000 supplied records, one endpoint, QC, basic descriptors, Murcko scaffolds and two figures.
Standard: up to 5,000 supplied records, one endpoint, PAINS/BRENK alerts, descriptive SAR and four figures.
Premium: up to 10,000 records, two separately analysed endpoints, scoped ChEMBL extraction, UMAP and six figures.
One revision within the original scope is included. Please provide SMILES, endpoint definitions, assay details, units and the decision your analysis should support.
No docking, new predictive models, production deployment or experimental validation. Structural alerts are review flags, not proof of toxicity. Incompatible assays will not be pooled into a misleading ranking. Projects can be managed entirely in writing.
