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DockQ is a single continuous quality measure for protein docked models based on the CAPRI evaluation protocol
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
Evolutionary Scale Modeling (esm): Pretrained language models for proteins
ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit and hundreds of Google TPUs using Transformers Models.
Bilingual Language Model for Protein Sequence and Structure
A package to identify matched molecular pairs and use them to predict property changes.
Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from la…
Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
DECIMER: Deep Learning for Chemical Image Recognition using Efficient-Net V2 + Transformer
Chemical structure detection and segmentation tool for Journal articles.
Streamlit app to detect "Relevant" chemical compound structures and other entities from patent documents.
Software package for computer aided synthesis planning
Genetic algorithm tutorial for Python
CasVAE for molecule generation via reaction trees
Hands-On Gradient Boosting with XGBoost and Scikit-learn Published by Packt
Prepare and fragmentate ligands for matched-molecular pair analysis
Identification and encoding of matched molecular pairs using MCSS
A repository for major/influential FEP and active inference papers.
Full automation of relative protein-ligand binding free energy calculations in GROMACS
OpenMM is a toolkit for molecular simulation using high performance GPU code.