k-dense-ai/drug-discovery-agent-skills
v1.3.0MIT
Agent Skills for small-molecule and protein therapeutics: target validation and human genetics, bioactivity and chemical space, generative design and retrosynthesis, docking, free energy and dynamics, ADMET and PK translation, protein, antibody, degrader and oligonucleotide design, and the clinical and regulatory record.
allowed-tools
- Bash37 skills
- Read37 skills
- Edit36 skills
- Write36 skills
- Glob1 skill
- Grep1 skill
scripts
- admet-prediction
- scripts/admet_batch.py
- scripts/admet_report.py
- antibody-engineering
- scripts/number_antibody.py
- scripts/physchem_profile.py
- scripts/scan_liabilities.py
- autodock-vina
- scripts/dock_batch.py
- scripts/make_box.py
103 more
- scripts/parse_vina_output.py
- binding-site-analysis
- scripts/pocket_box.py
- scripts/pocket_report.py
- scripts/site_compare.py
- boltz
- scripts/collect_results.py
- scripts/make_boltz_yaml.py
- scripts/screen_library.py
- chembl
- scripts/_common.py
- scripts/chembl_query.py
- scripts/compound_lookup.py
- scripts/target_activities.py
- chemical-space
- scripts/_common.py
- scripts/cartblanche_lookup.py
- scripts/space_plan.py
- clinicaltrials
- scripts/_common.py
- scripts/ct_landscape.py
- scripts/ct_search.py
- scripts/ct_study.py
- deepchem
- scripts/graph_neural_network.py
- scripts/predict_solubility.py
- scripts/transfer_learning.py
- degraders
- scripts/degrader_triage.py
- scripts/protac_properties.py
- scripts/ternary_setup.py
- diffdock
- scripts/analyze_results.py
- scripts/prepare_batch_csv.py
- scripts/setup_check.py
- free-energy-perturbation
- scripts/fep_network.py
- scripts/fep_report.py
- generative-design
- scripts/parse_run.py
- scripts/reinvent_config.py
- scripts/scoring_profile.py
- immunogenicity
- scripts/ada_risk.py
- scripts/epitope_scan.py
- medchem
- scripts/filter_molecules.py
- ncats-arax
- scripts/arax_client.py
- oligonucleotides
- scripts/_shared.py
- scripts/chemistry_plan.py
- scripts/offtarget_scan.py
- scripts/oligo_design.py
- open-targets
- scripts/_common.py
- scripts/ot_associations.py
- scripts/ot_query.py
- openfda
- scripts/_common.py
- scripts/fda_adverse.py
- scripts/fda_approvals.py
- scripts/fda_labels.py
- patent-landscape
- scripts/_common.py
- scripts/patent_search.py
- scripts/surechembl_bulk.py
- pkpd-translation
- scripts/allometry.py
- scripts/exposure_margin.py
- scripts/nca.py
- scripts/pk_compartmental.py
- primekg
- scripts/query_primekg.py
- protein-binder-design
- scripts/binder_filter.py
- scripts/binder_target_spec.py
- scripts/design_manifest.py
- pytdc
- scripts/_common.py
- scripts/benchmark_evaluation.py
- scripts/cache_audit.py
- scripts/discover_metadata.py
- scripts/load_and_split_data.py
- scripts/molecular_generation.py
- rdkit
- scripts/molecular_properties.py
- scripts/similarity_search.py
- scripts/substructure_filter.py
- retrosynthesis
- scripts/aizynth_config.py
- scripts/route_report.py
- target-safety
- scripts/_common.py
- scripts/gnomad_constraint.py
- scripts/gwas_evidence.py
- scripts/safety_dossier.py
- uniprot-rcsb
- scripts/_common.py
- scripts/fetch_structure.py
- scripts/rcsb_search.py
- scripts/structure_report.py
- scripts/uniprot_fetch.py
plugin.json
- name
- drug-discovery-agent-skills
- version
- 1.3.0
- description
- Agent Skills for small-molecule and protein therapeutics: target validation and human genetics, bioactivity and chemical space, generative design and retrosynthesis, docking, free energy and dynamics, ADMET and PK translation, protein, antibody, degrader and oligonucleotide design, and the clinical and regulatory record.
- author
- K-Dense Inc.https://k-dense.ai
- license
- MIT
plugin.json
{
"$schema": "https://agent-plugins.org/schemas/1.0.0/plugin.schema.json",
"name": "drug-discovery-agent-skills",
"version": "1.3.0",
"description": "Agent Skills for small-molecule and protein therapeutics: target validation and human genetics, bioactivity and chemical space, generative design and retrosynthesis, docking, free energy and dynamics, ADMET and PK translation, protein, antibody, degrader and oligonucleotide design, and the clinical and regulatory record.",
"author": {
"name": "K-Dense Inc.",
"url": "https://k-dense.ai"
},
"homepage": "https://github.com/K-Dense-AI/drug-discovery-agent-skills",
"repository": "https://github.com/K-Dense-AI/drug-discovery-agent-skills",
"license": "MIT",
"keywords": [
"agent-skills",
"science",
"cheminformatics",
"drug-discovery",
"rdkit",
"docking",
"protein-design",
"admet",
"bioactivity",
"structural-biology",
"antibody",
"generative-design",
"retrosynthesis",
"free-energy",
"degraders",
"oligonucleotides",
"clinical-trials",
"regulatory",
"pharmacokinetics",
"human-genetics"
]
}
What else this package ships
These files come with the package and this site does not publish them. They are listed so you know what is there before you install it.
- 85Python files
- batch_template.csv
- custom_inference_config.yaml