Access ZINC (230M+ purchasable compounds). Search by ZINC ID/SMILES, similarity searches, 3D-ready structures for docking, analog discovery, for virtual screening and drug discovery.
Generates comprehensive drug research reports with compound disambiguation, evidence grading, and mandatory completeness sections. Covers identity, chemistry, pharmacology, targets, clinical trials, safety, pharmacogenomics, and ADMET properties. Use when users ask about drugs, medications, therapeutics, or need drug profiling, safety assessment, or clinical development research.
Comprehensive ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiling of drug candidates using ADMETAI predictions, SwissADME drug-likeness, PubChemTox experimental toxicity, ChEMBL clinical data, and PubChem properties. Generates a structured ADMET scorecard with pass/fail verdicts per category. Use when asked about drug-likeness, ADMET properties, bioavailability, toxicity prediction, BBB penetration, CYP interactions, pharmacokinetic profiling, Lipinski rule of five, or ADME/PK assessment of a compound.
Detect and analyze adverse drug event signals using FDA FAERS data, drug labels, disproportionality analysis (PRR, ROR, IC), and biomedical evidence. Generates quantitative safety signal scores (0-100) with evidence grading. Use for post-market surveillance, pharmacovigilance, drug safety assessment, adverse event investigation, and regulatory decision support.
Map environmental/industrial chemicals to mechanistic adverse outcome pathways (AOPs) using AOPWiki, quantify toxicological hazard (PubChemTox GHS/carcinogen classification, LD50 values), and link chemical stressors to gene targets and disease endpoints via CTD for regulatory risk assessment. Use when asked about AOP stressor mapping, GHS hazard categories, LD50 data, IARC carcinogen classification, or mechanism-based risk assessment for non-drug chemicals.
Comprehensive chemical safety and toxicology assessment integrating ADMET-AI predictions, CTD toxicogenomics, FDA label safety data, DrugBank safety profiles, and STITCH chemical-protein interactions. Performs predictive toxicology (AMES, DILI, LD50, carcinogenicity), organ/system toxicity profiling, chemical-gene-disease relationship mapping, regulatory safety extraction, and environmental hazard assessment. Use when asked about chemical toxicity, drug safety profiling, ADMET properties, environmental health risks, chemical hazard assessment, or toxicogenomic analysis.
Find commercial sources for chemical compounds using ZINC, Enamine, eMolecules, and Mcule. Covers compound identification, vendor search, pricing, analog discovery, and order preparation. Use when buying compounds, checking commercial availability, comparing vendors, or finding purchasable analogs.
AI-driven patient-to-trial matching for precision medicine and oncology. Given a patient profile (disease, molecular alterations, stage, prior treatments), discovers and ranks clinical trials from ClinicalTrials.gov using multi-dimensional matching across molecular eligibility, clinical criteria, drug-biomarker alignment, evidence strength, and geographic feasibility. Produces a quantitative Trial Match Score (0-100) per trial with tiered recommendations and a comprehensive markdown report. Use when oncologists, molecular tumor boards, or patients ask about clinical trial options for specific cancer types, biomarker profiles, or post-progression scenarios.
Comprehensive CRISPR screen analysis for functional genomics. Analyze pooled or arrayed CRISPR screens (knockout, activation, interference) to identify essential genes, synthetic lethal interactions, and drug targets. Perform sgRNA count processing, gene-level scoring (MAGeCK, BAGEL), quality control, pathway enrichment, and drug target prioritization. Use for CRISPR screen analysis, gene essentiality studies, synthetic lethality detection, functional genomics, drug target validation, or identifying genetic vulnerabilities.
Comprehensive drug-drug interaction (DDI) prediction and risk assessment. Analyzes interaction mechanisms (CYP450, transporters, pharmacodynamic), severity classification, clinical evidence grading, and provides management strategies. Supports single drug pairs, polypharmacy analysis (3+ drugs), and alternative drug recommendations. Use when users ask about drug interactions, medication safety, polypharmacy risks, or need DDI assessment for clinical decision support.
Drug mechanism of action investigation -- systematic strategy to trace a drug from its primary target through pathways to clinical outcomes, identify off-target effects, and combine regulatory labels with literature evidence for a complete mechanism picture.
Comprehensive computational validation of drug targets for early-stage drug discovery. Evaluates targets across 10 dimensions (disambiguation, disease association, druggability, chemical matter, clinical precedent, safety, pathway context, validation evidence, structural insights, validation roadmap) using 60+ ToolUniverse tools. Produces a quantitative Target Validation Score (0-100) with GO/NO-GO recommendation. Use when users ask about target validation, druggability assessment, target prioritization, or "is X a good drug target for Y?"
Predict patient response to immune checkpoint inhibitors (ICIs) using multi-biomarker integration. Given a cancer type, somatic mutations, and optional biomarkers (TMB, PD-L1, MSI status), performs systematic analysis across 11 phases covering TMB classification, neoantigen burden estimation, MSI/MMR assessment, PD-L1 evaluation, immune microenvironment profiling, mutation-based resistance/sensitivity prediction, clinical evidence retrieval, and multi-biomarker score integration. Generates a quantitative ICI Response Score (0-100), response likelihood tier, specific ICI drug recommendations with evidence, resistance risk factors, and a monitoring plan. Use when oncologists ask about immunotherapy eligibility, checkpoint inhibitor selection, or biomarker-guided ICI treatment decisions.
Analyze lipids, lipid metabolism, and lipid-disease associations using LIPID MAPS, HMDB, PubChem, KEGG, and CTD. Covers lipid identification, classification, pathway mapping, biomarker discovery, and disease links. Distinct from general metabolomics — focuses on lipid-specific biology (membrane composition, signaling lipids, lipoproteins, sphingolipids, eicosanoids). Use when asked about lipid profiling, lipidomics data interpretation, lipid biomarkers, lipid metabolism disorders, or lipid-disease connections.
Analyze drug safety signals from FDA adverse event reports, label warnings, and pharmacogenomic data. Calculates disproportionality measures (PRR, ROR), identifies serious adverse events, assesses pharmacogenomic risk variants. Use when asked about drug safety, adverse events, post-market surveillance, or risk-benefit assessment.
Design novel protein therapeutics (binders, enzymes, scaffolds) using AI-guided de novo design. Uses RFdiffusion for backbone generation, ProteinMPNN for sequence design, ESMFold/AlphaFold2 for validation. Use when asked to design protein binders, therapeutic proteins, or engineer protein function.
Provide differential diagnosis for patients with suspected rare diseases based on phenotype and genetic data. Matches symptoms to HPO terms, identifies candidate diseases from Orphanet/OMIM, prioritizes genes for testing, interprets variants of uncertain significance. Use when clinician asks about rare disease diagnosis, unexplained phenotypes, or genetic testing interpretation.
Find, characterize, and source small molecules for chemical biology and drug discovery. Covers compound identification (PubChem, ChEMBL), structure search, binding affinity data, ADMET/drug-likeness prediction, and commercial availability (eMolecules, Enamine). Use when asked to find compounds, assess drug-likeness, search by structure, retrieve binding affinities, or source chemicals.
Assess chemical and drug toxicity via adverse outcome pathways, real-world adverse event signals, and toxicogenomic evidence. Integrates AOPWiki (AOPWiki_list_aops, AOPWiki_get_aop) for mechanism- level pathway tracing, FAERS for post-market adverse event quantification, OpenFDA for label mining, and CTD for chemical-gene-disease evidence. Produces structured toxicity reports with evidence grading (T1-T4). Use when asked about toxicity mechanisms, adverse outcome pathways, AOP mapping, FAERS signal detection, or chemical-disease relationships for drugs or environmental chemicals.
Design and evaluate vaccine candidates using computational immunology tools. Covers epitope prediction (MHC-I/II binding via IEDB), population coverage analysis, antigen selection, adjuvant matching, and immunogenicity assessment. Integrates IEDB for epitope prediction, UniProt for antigen sequences, PDB/AlphaFold for structural epitopes, BVBRC for pathogen proteomes, and literature for clinical precedent. Use when asked about vaccine design, epitope prediction, immunogenicity, MHC binding, T-cell epitopes, B-cell epitopes, or population coverage for vaccine candidates.
General response quality evaluation. Always applicable regardless of domain. Covers response structure, actionability, clarity, and hallucination detection.
GGUF format and llama.cpp quantization for efficient CPU/GPU inference. Use when deploying models on consumer hardware, Apple Silicon, or when needing flexible quantization from 2-8 bit without GPU requirements.
High-performance vector similarity search engine for RAG and semantic search. Use when building production RAG systems requiring fast nearest neighbor search, hybrid search with filtering, or scalable vector storage with Rust-powered performance.
