skills.rest
AnandaAnugrahHandyanto
AnandaAnugrahHandyantoCOMMUNITY
Explore all skills by this author →
GitHub

drug-discovery

Query ChEMBL for bioactive compounds and retrieve molecule properties from public APIs.

Updated Jun 19, 2026
Search Tags:#bioactivity#cheminformatics#drug-discovery#chembl#opentargets#pharmacology
One-click install
npx skills add https://github.com/AnandaAnugrahHandyanto/savarez_agent --skill drug-discovery-anandaanugrahhandyanto
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: drug-discovery
Source: https://github.com/AnandaAnugrahHandyanto/savarez_agent/tree/main/optional-skills/research/drug-discovery
Command: npx skills add https://github.com/AnandaAnugrahHandyanto/savarez_agent --skill drug-discovery-anandaanugrahhandyanto

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) and references (resource) components.

What problem does it solve?

Pharmaceutical researchers often need to rapidly identify bioactive compounds, evaluate drug-likeness, and cross-check safety signals across public databases. This skill provides an integrated workflow to search ChEMBL for targets, retrieve activity data, look up molecular properties via PubChem and OpenTargets, and surface potential safety signals to inform lead prioritization.

Core Features & Use Cases

  • Bioactive Compound Search: query ChEMBL by target or molecule name to surface candidate drugs and chemotypes with supporting activity data.
  • Molecule Property Lookups: retrieve key properties (MW, LogP, TPSA, HBD/HBA) from PubChem and OpenTargets to assess drug-likeness and target-disease context.
  • Safety Signals & Interactions: surface potential drug interactions and associations from OpenFDA/OpenTargets to guide risk-aware lead selection.
  • Use Case: you’re evaluating a new target like EGFR and want top pChEMBL-active compounds, their properties, and potential safety flags to prioritize synthesis.

Quick Start

Query the system to find ChEMBL targets and retrieve top bioactive compounds for a given target.

Frequently Asked Questions about drug-discovery

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I find bioactive compounds in ChEMBL for a specific target like EGFR?▼

To find bioactive compounds in ChEMBL, query by target name to retrieve top active molecules with a pChEMBL value above your specified threshold. This surfaces candidate drugs and chemotypes alongside their supporting activity data for lead prioritization.

What is the best way to assess drug-likeness using PubChem and OpenTargets data?▼

Assess drug-likeness by retrieving molecular properties including MW, LogP, TPSA, and HBD/HBA from PubChem and OpenTargets. These metrics evaluate the physicochemical profile of bioactive compounds to determine their suitability for synthesis.

Can I check drug safety signals and interactions using OpenFDA and OpenTargets?▼

Yes, you can check drug safety signals and interactions by querying OpenFDA and OpenTargets. This workflow surfaces potential drug interactions and disease associations to guide risk-aware lead selection during pharmaceutical research.

How do I extract activity data from ChEMBL for drug discovery?▼

Extract activity data from ChEMBL by specifying a biological target and a pChEMBL threshold. The system queries the public API to retrieve top active molecules and fetches their properties to inform early-stage drug discovery workflows.

Do I need API keys to query ChEMBL, PubChem, and OpenTargets for molecule properties?▼

No API keys are needed because all endpoints used for retrieving molecule properties and activity data are public APIs. The skill queries ChEMBL, PubChem, and OpenTargets directly and handles errors gracefully with clear messaging.

Related Skills

Explore More Education & Research Skills→
LogauaEngstromLogauaEngstrom
18

chembl-database

Query ChEMBL for molecules, targets, and bioactivity data.

Community
Intermediate
galeepgaleep

rdkit

Analyze molecular structures and calculate properties via the RDKit Python API.

Community
Advanced
ovachieverovachiever
52

opentargets-database

Retrieves target, disease, and drug data from the Open Platforms GraphQL API.

Community
Advanced
jackspacejackspace
16

molfeat

Convert SMILES strings into machine-learning feature vectors using 100+ featurizers.

Community
Advanced