☆23Mar 9, 2026Updated 2 weeks ago
Alternatives and similar repositories for AEV-PLIG
Users that are interested in AEV-PLIG are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆28Feb 27, 2026Updated 3 weeks ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Graphical Representation of Ancestral Sequence Predictions☆12Mar 6, 2023Updated 3 years ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆16May 3, 2023Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆10Mar 10, 2026Updated 2 weeks ago
- Free Parametrization for Small Molecules☆51Feb 18, 2026Updated last month
- ☆46Dec 30, 2025Updated 2 months ago
- fuses molecular language and graph representation for property prediction☆24Jun 1, 2024Updated last year
- ☆21May 28, 2025Updated 9 months ago
- ☆70Jul 19, 2023Updated 2 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆21Apr 23, 2025Updated 11 months ago
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 7 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆61Jan 30, 2026Updated last month
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆44Jun 24, 2025Updated 9 months ago
- ☆22Apr 20, 2025Updated 11 months ago
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆18Oct 21, 2025Updated 5 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- ☆10Oct 31, 2025Updated 4 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- Code for the paper "Learning to engineer protein flexibility".☆22Jan 21, 2026Updated 2 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Mar 14, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆17Dec 23, 2024Updated last year
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 2 weeks ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 10 months ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆16Jun 19, 2025Updated 9 months ago
- ☆23May 15, 2019Updated 6 years ago
- ☆24May 19, 2025Updated 10 months ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆38Nov 25, 2025Updated 4 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated last month
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆36Jul 10, 2025Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last month
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆155Oct 1, 2024Updated last year
- ☆16Sep 15, 2025Updated 6 months ago
- Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling☆19Mar 3, 2026Updated 3 weeks ago
- ☆40May 22, 2024Updated last year