dptech-corp / Uni-FEP-BenchmarksLinks
Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
☆49Updated 2 months ago
Alternatives and similar repositories for Uni-FEP-Benchmarks
Users that are interested in Uni-FEP-Benchmarks are comparing it to the libraries listed below
Sorting:
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆66Updated 2 months ago
- The public versio☆78Updated 2 years ago
- BitBIRCH clustering algorithm☆116Updated 2 months ago
- ☆63Updated 2 years ago
- ☆99Updated last year
- The official repository of Uni-pKa☆91Updated 9 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- ☆63Updated 10 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆63Updated 6 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆85Updated 6 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆79Updated last year
- ☆92Updated last year
- Thompson Sampling☆78Updated 8 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- ☆69Updated 2 years ago
- ☆77Updated 2 years ago
- Benchmark set for relative free energy calculations.☆118Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆76Updated 2 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 8 months ago
- ☆62Updated 6 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated 2 years ago