gsgithub17 Goto Github PK
Name: Gemechis Degaga
Type: User
Name: Gemechis Degaga
Type: User
Training and prediction scripts for Chemprop models trained on ADMET datasets
AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By adding the molecular context to the protein structures, the models can be more easily appreciated in terms of function and structure integrity.
Making Protein folding accessible to all!
Improved antibody structure-based design using inverse folding
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
AutoDock Vina
BioPhi is an open-source antibody design platform. It features methods for automated antibody humanization (Sapiens), humanness evaluation (OASis) and an interface for computer-assisted antibody sequence design.
Seamlessly integrate powerful language models like ChatGPT into scikit-learn for enhanced text analysis tasks.
ChEMBL Similarity Search
ChemGCN is a graph convolutional network to predict water solubilities of small molecules.
A python package for chemical space visualization.
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
Jupyter Notebook Tutorials for Creating Chemical Space Networks
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00146b
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
Mixed continous/categorical flow-matching model for de novo molecule generation.
Foldseek enables fast and sensitive comparisons of large structure sets.
About 40k Compounds
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.