ExpectozJJ / MT-TopLapLinks
Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation
☆12Updated last year
Alternatives and similar repositories for MT-TopLap
Users that are interested in MT-TopLap are comparing it to the libraries listed below
Sorting:
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆30Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Updated 10 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆35Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 8 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Updated last month
- ☆18Updated 6 months ago
- ☆36Updated 2 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Updated 4 years ago
- development repository for PyInteraph2☆22Updated 10 months ago
- Code for peptide ligand design with machine learning models.☆30Updated last year
- The OpenMM Cookbook and Tutorials☆54Updated this week
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Official Implementation of CompassDock☆21Updated last year
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 months ago
- ☆27Updated 2 years ago
- ☆51Updated last year
- MDverse web scrapper 🔎🔧📄☆15Updated this week
- A pipeline that used ML model based on Rosetta descriptors to predict the binding affinity of protein-protein complexes☆49Updated 3 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆20Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆46Updated this week
- ☆15Updated 5 months ago
- ☆19Updated 3 weeks ago
- A Deep Learning Framework for Allosteric Site Prediction☆15Updated 8 months ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆19Updated 8 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 4 months ago
- Plugin for folding sequences directly in PyMOL☆27Updated 6 months ago
- A program analyzing 3D protein structures from PDB to generate 2D binding motifs☆15Updated 4 years ago
- Structure prediction of alternative protein conformations☆80Updated 11 months ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆106Updated this week
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Updated 2 months ago