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EnsembleFlex - Flexibility Analysis of Structure Ensembles
Gemini ➜ OpenAI API proxy. Serverless!
IntelliFold: A Controllable Foundation Model for General and Specialized Biomolecular Structure Prediction.
A GNN model for the prediction of SoMs in small organic molecules.
FAME 3R: A Fast, Compact, Flexible, and Practical Re-Design of the FAME 3 Model for Predicting Sites-of-Metabolism
CYPstrate: Prediction of Cytochrome P450 substrates
a method/tool to predict the sites of metabolism of drug-like molecules
Training and prediction scripts for Chemprop models trained on ADMET datasets
An open-source platform accelerating early-stage drug discovery through AI-powered molecular property prediction, collaborative research, and LLM-integrated exploration. Predict ADMET properties an…
A scientific reasoning model, dataset, and reward functions for chemistry.
DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
The AI Scientist-v2: Workshop-Level Automated Scientific Discovery via Agentic Tree Search
[ICLR 2025] "Fast and Accurate Blind Flexible Docking"
Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)
Folding-Docking-Affinity framework for protein-ligand affinity prediction
Democratizing AI scientists with ToolUniverse
Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning
Improving Public Access to Aggregate Content of ClinicalTrials.gov
Backend library for conversational AI in biomedicine
Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
PyTrial: A Comprehensive Platform for Artificial Intelligence for Drug Development
Python package that wraps around the ClinicalTrials.gov API
A trainable PyTorch reproduction of AlphaFold 3.