Drug Discovery

Boltz is a biomolecular interaction model family. Boltz-2 provides workflows for complex structure and binding affinity prediction.

Drug Discovery

AIDDISON Explorer is a hosted drug-discovery platform that generates and ranks molecular candidates against target profiles, design constraints, predicted properties and synthetic feasibility.

Molecular Generation · Drug Discovery

RCSB PDB Data API provides REST and GraphQL access to structure metadata, molecular sequences, chemical descriptors, and annotations for PDB entries and selected computed structure models.

Drug Discovery · Scientific Data

A K-Dense Scientific Agent Skill that guides Datamol-based molecular preparation, similarity analysis, scaffold workflows and conformer handling, with input-validation and reproducibility guidance.

Cheminformatics · Drug Discovery

DrugAgent is a research multi-agent framework that combines LLM planning with domain-guided code generation to build and evaluate machine-learning workflows for drug discovery.

Molecular Property Prediction · Drug Discovery

STELLA is a research multi-agent framework for biomedical literature and bioinformatics workflows, combining reusable workflow templates, tool orchestration, critique, and optional dynamic tool creation.

Literature & Research · Drug Discovery

NovoMCP exposes computational chemistry tools through MCP and REST, combining molecular profiling with configurable simulation services, discovery-funnel orchestration, and tool-call auditing.

Computational Chemistry · Drug Discovery

PocketScout MCP equips AI assistants to assess known protein binding sites using public structural, bioactivity, conservation, variant, and literature data before target selection or binder design.

Drug Discovery · Scientific Data

PubMed MCP (cyanheads) is a third-party MCP server connecting AI clients to biomedical literature search, article metadata, available full text, MeSH vocabulary and citation tools.

Literature & Research · Drug Discovery

RCSB MCP (cnyambura) is a third-party MCP server that exposes RCSB PDB entry and polymer metadata, structure downloads, and custom Data API queries to an MCP client.

Drug Discovery · Scientific Data

UniProt MCP (cyanheads) is a third-party MCP server that connects AI clients to UniProt protein search, annotations, identifier mapping, proteomes, taxonomy, and amino-acid sequences.

Drug Discovery · Scientific Data

Chemistry42 is a small-molecule discovery platform combining generative design, retrosynthesis, ADMET and selectivity prediction, and physics-based prioritization for hit identification and lead optimization.

Molecular Generation · Drug Discovery

Makya is Iktos’s generative AI SaaS platform for de novo molecular design, combining project objectives, synthesis constraints, and ligand- or structure-based modeling to guide compound selection.

Molecular Generation · Drug Discovery

AutoDock Vina is an open-source molecular docking and virtual screening program with Vina and AutoDock4.2 scoring, multi-ligand docking, macrocycle support and Python 3 bindings.

Drug Discovery

FEgrow supports interactive ligand-series construction for free-energy preparation, with documented active-learning examples and Dask-based acceleration for molecular design workflows.

Molecular Generation · Drug Discovery

DeepPurpose is a PyTorch-based toolkit for training and applying compound and protein prediction models, with workflows for drug-target interactions, molecular properties, repurposing and virtual screening.

Drug Discovery

TorchDrug is a PyTorch-based toolkit for graph and molecular machine learning, with SMILES input, graph operations, property-prediction building blocks and multi-CPU/GPU execution.

Molecular Property Prediction · Drug Discovery

Official Python client maintained by the ChEMBL group for querying ChEMBL data and cheminformatics services, with QuerySet-style filters, lazy retrieval and local result caching.

Drug Discovery · Scientific Data

ChEMBL MCP (cyanheads) connects MCP clients to ChEMBL compound, target, bioactivity and drug records, with structure searches and optional DuckDB analysis of larger activity sets.

Drug Discovery · Scientific Data

Therapeutics Data Commons provides therapeutic machine learning datasets, Python loaders, data splits, evaluation metrics and benchmarks for prediction and molecule-generation research.

Molecular Property Prediction · Drug Discovery