「drug-discovery」の検索結果

Query the FDA's public openFDA APIs for post-market drug data — FAERS adverse-event reports, Drugs@FDA approval and submission history, Structured Product Labels including boxed warnings, the National Drug Code directory, recall enforcement reports, and drug shortages. Use this skill to check what a regulator has already concluded about a molecule or its class, to date an approval and count its efficacy supplements, to read an approved indication or boxed warning, and to score a drug-event pair for disproportionate reporting with PRR, ROR, and chi-squared. Also trigger on openFDA, api.fda.gov, FAERS, Drugs@FDA, SPL, NDC, pharmacovigilance, boxed warning, adverse event report, drug recall, or safety signal.

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Query the Open Targets Platform GraphQL API for target-disease associations, genetic and clinical evidence, tractability and safety liabilities, target prioritisation metrics, known drugs and mechanisms of action, and disease ontology. Use this skill for target identification and validation, target-disease evidence review, druggability assessment, drug repurposing, and resolving gene, disease, and drug names to Ensembl, MONDO, and ChEMBL identifiers. Also trigger when a query mentions Open Targets, platform.opentargets.org, association scores, tractability buckets, or api.platform.opentargets.org.

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Design small interfering RNA and antisense oligonucleotide sequences against a transcript, and screen them for the failure modes specific to nucleic-acid drugs. Use this skill to tile a target transcript, apply positional and thermodynamic selection rules including duplex asymmetry and nearest-neighbour melting temperature, scan candidates for seed-region complementarity to off-target transcripts, and lay out a chemical modification pattern — gapmer architecture, 2'-O-methyl and 2'-MOE wings, locked nucleic acid, and phosphorothioate placement. Also trigger on siRNA, antisense oligonucleotide, ASO, gapmer, RNase H, seed region, duplex asymmetry, 2'-MOE, locked nucleic acid, phosphorothioate, or GalNAc conjugate.

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Queries the NCATS Translator ARAX production API for bounded, typed, provenance-rich one-hop and endpoint-pinned two-hop biomedical knowledge-graph relationships. Use for Biolink-constrained RTX-KG2 lookup, explicit selected-provider ARAX federation, separate entity normalization, qualifier-aware graph traversal, and inspection of TRAPI edge bindings, publications, and knowledge-source provenance. Do not use for inference, ranking, open-ended pathfinding, clinical guidance, or sensitive queries.

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Molecular featurization hub with one consistent interface over 100+ featurizers. Fingerprints (ECFP/Morgan, MACCS, atom pair, topological torsion, Avalon, RDKit, ERG), RDKit and Mordred descriptor sets, pharmacophore and 3D shape descriptors, scaffold keys, and pretrained embeddings (ChemBERTa, ChemGPT, MolT5, GIN, Graphormer) through a common transformer API with caching and parallelism. Use this skill to convert SMILES into model-ready feature matrices for QSAR, virtual screening, and molecular ML, and to choose between featurizer families. Also trigger on molfeat, MoleculeTransformer, FPVecTransformer, PretrainedHFTransformer, molfeat model store, or featurizer selection.

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Run and analyze molecular dynamics simulations with OpenMM and MDAnalysis. Set up protein and protein-ligand systems with PDBFixer, choose force fields and water models (AMBER14, CHARMM36m, ff19SB, GAFF2, TIP3P), solvate and add ions, run energy minimization, NVT/NPT equilibration and production MD on GPU, then analyze trajectories for RMSD, RMSF, radius of gyration, hydrogen bonds, native contacts, PCA and free energy surfaces. Use this skill for protein stability under mutation, ligand binding-mode and residence-time questions, conformational sampling, membrane proteins, and disordered ensembles. Also trigger on OpenMM, MDAnalysis, mdtraj, Simulation.step, LangevinMiddleIntegrator, PDBFixer, DCD or XTC trajectory, RMSD analysis, or production MD.

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Medicinal chemistry filters for compound triage. Apply drug-likeness rules (Lipinski rule of five, Veber, Oprea, CNS, lead-like, rule of three), structural alert catalogs (PAINS a/b/c, NIBR screening-deck severity, Brenk, BMS, Glaxo, Dundee, ChEMBL common alerts), ZINC-15 percentile complexity metrics (Bertz, SAscore, QED, Whitlock, Barone), chemical-group detection, Lilly demerits, and the medchem query language (MATCHRULE, HASALERT, HASPROP, HASGROUP) for filtering a library at scale. Also trigger on medchem, `import medchem as mc`, RuleFilters, NIBRFilters, CommonAlertsFilters, NamedCatalogs, QueryFilter, PAINS filtering, or structural alerts.

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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.

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Analyze and engineer protein glycosylation. Scan sequences for canonical N-glycosylation sequons (N-X-S/T with X not proline, including overlapping sites), predict O-GalNAc hotspots, read glycan notation, and reach the curated external tooling (NetNGlyc, NetOGlyc, GlycoShield, GlycoWorkbench, GlyTouCan, GlyConnect). Use this skill for therapeutic antibody glycoengineering and afucosylation for ADCC, Fc glycan control, glycan shielding in vaccine immunogen design, sequon removal or insertion, and half-life engineering through sialylation. Also trigger on N-glycosylation, sequon, NXS/NXT, O-glycosylation, glycoform heterogeneity, afucosylation, high-mannose, GlyTouCan, or WURCS.

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Generate and optimise novel small molecules with REINVENT 4 — de novo sampling from a chemical language model, scaffold decoration with LibInvent, fragment linking with LinkInvent, and similarity-constrained analogue generation with Mol2Mol. Use this skill to set up reinforcement-learning or curriculum runs, compose a multi-parameter scoring function from docking scores, predictive models, and physicochemical desirability, and read the resulting sampled sets. Also trigger on REINVENT, LibInvent, LinkInvent, Mol2Mol, scaffold hopping, R-group replacement, linker design, chemical language model, or reinforcement-learning molecule optimisation.

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Compute relative and absolute binding free energies with the Open Free Energy toolkit — the rigorous alchemical alternative to docking scores when a congeneric series needs reliable potency ranking. Use this skill to plan a perturbation network over a ligand set, choose atom mappings, run hybrid-topology or separated-topology protocols, and analyse the result — per-edge ΔΔG with uncertainty, cycle-closure error, and mean unsigned error against measured affinities. Also trigger on OpenFE, alchemical transformation, thermodynamic cycle, RBFE, ABFE, SepTop, lambda window, MBAR, cycle closure, or perturbation map.

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Protein language models through the EvolutionaryScale `esm` Python SDK. Generate and embed sequences with ESM3 (multimodal sequence, structure and function prompting), extract per-residue and mean-pooled embeddings with ESM C, fold sequences with ESMFold2, and run inference locally or against the Forge and Biohub hosted clients. Use this skill for protein representation learning, variant effect and mutational scanning from likelihoods, sequence generation and inpainting, structure prediction from sequence alone, and embedding features for downstream models. Also trigger on esm, ESM3, ESMC, ESM Cambrian, ESMFold2, `from esm.models`, ESMProtein, GenerationConfig, forge.evolutionaryscale.ai, biohub.ai, or ESM_API_KEY.

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DiffDock and DiffDock-L diffusion-based molecular docking. Use for blind protein-small-molecule pose prediction from a PDB file or sequence plus SMILES/SDF/MOL2, batch docking over a CSV of complexes, virtual screening triage, sampling multiple poses per complex, and reading the confidence score correctly. Also trigger on DiffDock, DiffDock-L, inference.py, confidence_model, samples_per_complex, ESM embedding preparation for docking, or blind docking without a defined box. Not for binding affinity prediction — the confidence score ranks pose plausibility, not potency.

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Query the Cancer Dependency Map (DepMap) for cancer cell line gene dependency scores (CRISPR Chronos), RNAi DEMETER2 scores, PRISM compound sensitivity, and gene effect profiles across the cell-line panel. Use for identifying cancer-selective vulnerabilities, separating pan-essential genes from selective ones, finding synthetic lethal interactions, correlating dependency with mutation, expression and copy number, and validating oncology drug targets. Also trigger on DepMap, Chronos gene effect, CRISPRGeneEffect.csv, DEMETER2, PRISM repurposing, co-essentiality, pan-essential, or ACH- cell line identifiers.

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Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For ready-made ADMET numbers without training a model use admet-prediction; for benchmark datasets and task-aware splits use pytdc.

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Pythonic wrapper around RDKit with a simplified interface and sensible defaults. Preferred for standard drug discovery work — SMILES/SELFIES/InChI conversion, molecule standardization and sanitization, descriptors, ECFP and other fingerprints, Tanimoto distance matrices, Butina clustering and diverse subset picking, Bemis-Murcko scaffolds and scaffold splits, BRICS/RECAP fragmentation, 3D conformer generation, SDF/CSV/Excel and cloud I/O, and parallel processing via n_jobs. Returns native rdkit.Chem.Mol objects, so it composes with RDKit throughout. Also trigger on datamol, `import datamol as dm`, dm.to_mol, dm.standardize_mol, dm.cluster_mols, or dm.pick_diverse. For advanced control or custom parameters, use the rdkit skill directly.

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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.

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Audit a drug discovery pipeline for operational efficiency and scientific rigor. Triggers: building or reviewing pharma R&D platforms, cheminformatics pipelines, or screening data management systems.

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Use the AgentD workflow to mine evidence, design molecules, and rank candidates with SAR plus ADMET annotations for early drug discovery tasks.

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Expert en biotechnologies avancées (bioinformatics, genomics, CRISPR, drug discovery, DZ research)

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Transform GWAS signals into drug targets and repurposing opportunities. Connects GWAS-significant loci to causal genes via fine-mapping/eQTL, then to druggable proteins via DGIdb/OpenTargets, then to existing drugs via ChEMBL. Use for GWAS-to-target hypothesis generation, druggable-fraction analysis of disease loci, and human-genetics-validated drug-repurposing prioritization.

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Interpretable ADMET analysis with mechanistic reasoning. Maps liabilities to structural causes and biological pathways. Based on CoTox (Park 2025) and DrugR (Liu 2026).

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Retrieve structurally similar compounds with known properties from ChEMBL/ZINC to ground predictions and inform optimization. Based on MolRAG (Xian 2025, ACL).

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Iterative lead optimization with analyze-reason-generate-verify-evaluate loop. Paper-backed (MT-Mol, DrugR, MultiMol).

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