Docs tagged “section”

Screen absorption, metabolism, clearance and toxicity before committing to synthesis — hERG, DILI and mutagenicity, plus protein solubility from a sequence.

Analysis at the cell and tissue scale: CAR construct design, FlowSOM clustering of cytometry data, IMC segmentation, and whole-slide pathology.

Turn SMILES into descriptors with RDKit, standardize structures, and classify or fingerprint reactions before the heavier models run.

Search ChEMBL bioactivity, PubChem, ZINC, UniProt, PubMed and ClinicalTrials.gov — the fastest first step before you run a model.

Locate the pocket, generate candidate poses for a small molecule, then rescore them by binding free energy — run as much of the arc as your question needs.

Propose novel small molecules toward a target profile with REINVENT or GenMol, then plan a retrosynthesis route for what you decide to make.

Cluster and annotate single-cell RNA-seq, find differentially expressed genes, map pathway enrichment, and get from a disease signal to a druggable target.

Generate Opentrons liquid-handling protocols from a computational result, and transform, aggregate, convert and validate tabular datasets.

Predict crystal polymorphs, search the opXRD database, and refine or simulate powder XRD patterns to tell solid forms apart.

Validate computational predictions against experimental results, and fit Bayesian PK/PD, dose-response and hierarchical models with PyMC.

Fetch a known structure by UniProt ID or predict one from sequence, read its confidence metrics before you trust it, then protonate it for electrostatics.

Guide RNA design and off-target analysis, PROTAC linker and ternary complex modeling, tumor mutational burden, and genome-scale flux balance analysis.