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SkillsMP 已收集 K-Dense-AI/drug-discovery-agent-skills 中的 37 个 Skill。打开任一 Skill 可查看来源和详情。
已展示 37 / 37 个已收集 Skill。
Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. Use for pKa and macropKa prediction, conformer and tautomer ensembles, docking and analogue docking, protein-ligand cofolding, MSA generation, molecular…
原文语言：英语
How to use the Adaptyv Bio Foundry API and Python SDK for protein experiment design, submission, and results retrieval. Use this skill whenever the user mentions Adaptyv, Foundry API, protein binding assays, protein screening experiments, BLI/SPR assays,…
原文语言：英语
Access a collection of open-source molecular design and structural biology tools on the Tamarind Bio platform, via its REST API or MCP server — no local GPUs required. Tamarind bundles popular open-source models for structure prediction (AlphaFold, Boltz,…
原文语言：英语
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…
原文语言：英语
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,…
原文语言：英语
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,…
原文语言：英语
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…
原文语言：英语
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…
原文语言：英语
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,…
原文语言：英语
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,…
原文语言：英语
Use Therapeutics Data Commons through the PyTDC Python package for registry discovery, approved dataset access, task-aware splits (scaffold, cold-start, temporal, combination), evaluator metrics, benchmark groups, and bounded molecular-oracle workflows. Use…
原文语言：英语
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…
原文语言：英语
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…
原文语言：英语
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,…
原文语言：英语
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…
原文语言：英语
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…
原文语言：英语
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…
原文语言：英语
Query the Precision Medicine Knowledge Graph (PrimeKG) for multiscale biological relationships across genes and proteins, drugs, diseases, phenotypes, pathways, biological processes, exposures and anatomy. Use this skill to search entities by name, pull…
原文语言：英语
Cheminformatics toolkit for fine-grained molecular control. Parse and write SMILES, SDF, MOL and InChI; compute descriptors (MW, LogP, TPSA, QED, Bertz); build fingerprints (Morgan/ECFP, RDKit, MACCS, atom pair, torsion) and score Tanimoto, Dice or cosine…
原文语言：英语
Turn a set of structures into absorption, distribution, metabolism, excretion, and toxicity estimates with ADMET-AI, and read them as a developability verdict rather than a table of numbers. Use this skill to run batch prediction over a library, interpret…
原文语言：英语
Structure-based docking with AutoDock Vina, Vinardo, and AutoDock4 through the Meeko toolchain. Use this skill to define a docking box, prepare receptors and ligands as PDBQT, run single or batch docking, rescore, and interpret affinities, poses, and ligand…
原文语言：英语
Decide whether a protein has a pocket worth targeting, and where it is, before committing to a docking or design campaign. Use this skill to run fpocket cavity detection, rank cavities by druggability and volume, compare apo and holo conformations to spot…
原文语言：英语
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…
原文语言：英语
Navigate make-on-demand catalogues — ZINC-22 through CartBlanche and Enamine REAL Space — to find compounds that can actually be ordered. Use this skill to look substances up by ZINC identifier or structure, understand tranche partitioning by heavy-atom count…
原文语言：英语
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…
原文语言：英语
Work on bifunctional degraders and molecular glues, where potency comes from a ternary complex rather than occupancy. Use this skill to apply the property rules that govern this beyond-rule-of-five space, reason about linker length, attachment vector and E3…
原文语言：英语
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…
原文语言：英语
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…
原文语言：英语
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…
原文语言：英语
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…
原文语言：英语
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…
原文语言：英语
Find out whether a chemical series is already claimed, using SureChEMBL's patent-extracted compound corpus and, where a key is available, PatentsView for legal status and assignee history. Use this skill to trace a structure to the patent documents that…
原文语言：英语
Turn in vitro potency and animal pharmacokinetics into a defensible human dose projection — the arithmetic that decides whether a compound can reach its target concentration safely. Use this skill for non-compartmental analysis of a concentration-time profile…
原文语言：英语
Design new proteins that bind a chosen surface, using BindCraft's AlphaFold2-guided hallucination or the RFdiffusion backbone plus ProteinMPNN sequence pipeline. Use this skill to specify a target epitope by hotspot residue, trim a receptor to the region…
原文语言：英语
Plan synthetic routes and judge whether a proposed molecule can actually be made, using AiZynthFinder's Monte-Carlo tree search over template-derived reactions and a purchasable building-block stock. Use this skill to configure expansion and filter policies,…
原文语言：英语
Assemble the human genetic evidence for and against a target before a programme commits to it — the evidence class that most improves the odds of surviving clinical development. Use this skill to pull gnomAD constraint metrics (LOEUF, pLI, observed/expected)…
原文语言：英语
Retrieve protein sequences, annotation, and structures from UniProtKB, the RCSB PDB, and AlphaFold DB. Use this skill to resolve a gene or protein name to a UniProt accession, pull sequences and FASTA files, find binding sites and domains, search the PDB by…
原文语言：英语