The rigorous end of affinity prediction. Where a docking score is a heuristic that correlates weakly with potency, FEP computes a real thermodynamic quantity from statistical mechanics — including entropy and explicit water — and reaches about 1 kcal/mol RMSE on a congeneric series. It costs GPU

Number antibody variable domains, annotate CDRs, and assess developability from sequence. Use this skill to apply IMGT, Kabat, Chothia, Martin, or AHo numbering with ANARCI, delimit CDRs and framework regions, scan for chemical liabilities (N-glycosylation sequons, deamidation NG, isomerisation DG, oxidation, unpaired cysteine, fragmentation), compute pI, net charge, extinction coefficient and hydrophobicity, and plan humanisation by CDR grafting. Also trigger on antibody, nanobody, VHH, scFv, Fab, CDR, framework, ANARCI, abnumber, IgBLAST, OAS, SAbDab, humanization, Vernier residues, or developability.

Cofold protein-ligand, protein-protein, and nucleic-acid complexes with Boltz-2, and predict binding affinity with its trained affinity head. Use this skill to build Boltz input YAML, run structure prediction with MSAs, pocket constraints, templates, and modified residues, screen compound libraries by cofolding, and interpret confidence scores (pLDDT, pTM, ipTM, PDE) and affinity output (binder probability and log10 IC50). Also trigger on Boltz, Boltz-1, Boltz-2, cofolding, boltz predict, affinity_pred_value, affinity_probability_binary, ipTM, or open-weights AlphaFold3 alternatives.

Query the ChEMBL database web services for measured bioactivity data, compound records and calculated properties, targets, assays, mechanisms of action, drug indications and warnings. Use this skill to build curated SAR or QSAR datasets for a target, look compounds up by SMILES, InChIKey, name, or ChEMBL id, run similarity and substructure searches, and check what chemistry is already known against a protein. Also trigger when a query mentions ChEMBL ids (CHEMBL...), pChEMBL values, IC50/Ki/Kd/EC50 retrieval, assay confidence scores, or ebi.ac.uk/chembl.

Whether a series is already claimed decides whether it is worth pursuing, and the question comes up long before anyone talks to an attorney. SureChEMBL extracts structures from patent full text, images, and attachments — over 31 million compounds from the major offices — and it is the only open,

Search the ClinicalTrials.gov registry through its version 2 REST API for interventional and observational studies, their phases, enrolment, endpoints, sponsors, and posted results. Use this skill to survey who is developing what against an indication, date a competitor's programme, read primary and secondary outcome measures, find eligibility criteria, and distinguish a study that completed from one that was terminated or withdrawn. Also trigger on ClinicalTrials.gov, NCT number, trial registry, study phase, enrolment, primary outcome measure, recruiting status, trial sponsor, or competitive landscape.

The Design half of design-make-test-analyse. REINVENT 4 turns a scoring function into molecules — de novo, or by decorating a scaffold, linking two fragments, or transforming a known active. It is the most capable open-source generative framework in medicinal chemistry, and it will optimise exactl

Estimate how likely a protein therapeutic is to provoke an anti-drug antibody response, and locate the sequence regions responsible. Use this skill to tile a sequence into peptides, predict class II MHC presentation across a population-representative allele panel, aggregate predicted binders into a per-region and whole-molecule risk score, compare a candidate against its closest human germline, and decide which liabilities are worth deimmunising. Also trigger on immunogenicity, anti-drug antibody, ADA, T-cell epitope, MHC class II, HLA-DRB1, NetMHCIIpan, NetMHCpan, deimmunisation, tregitope, or population coverage.

The modality that sidesteps the protein entirely. If a target has no druggable pocket, no extracellular epitope, and no ligandable cysteine, an siRNA or antisense oligonucleotide can still silence its transcript — and the design is sequence arithmetic rather than chemistry intuition.

The Make half of design-make-test-analyse, and the check that a proposed molecule is more than a picture. AiZynthFinder runs Monte Carlo tree search over reaction templates until every leaf of a route is something you can buy.

Tamarind Bio is a cloud platform that runs computational biology tools — structure prediction, protein and antibody design, docking, binding-affinity, MSA generation, and molecular dynamics — on managed GPUs. Users submit sequences or structures and get back predicted structures, designs, and bi

A degrader does not inhibit a protein — it recruits an E3 ligase to it, the protein is destroyed, and the degrader is released to do it again. That single change makes an "undruggable" target tractable, because a degrader needs only a **binding site**, not a functional pocket. It is the largest ex