dptech-corp / Uni-FEP-BenchmarksLinks
Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
☆42Updated last month
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:
- The official repository of Uni-pKa☆79Updated 6 months ago
- The public versio☆65Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆47Updated last month
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 8 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.☆53Updated 6 months ago
- ☆67Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆72Updated 8 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆53Updated 3 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- ☆76Updated 2 years ago
- Thompson Sampling☆76Updated 4 months ago
- ☆58Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- BitBIRCH clustering algorithm☆102Updated 2 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- ☆46Updated 2 weeks ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆55Updated 4 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- ☆58Updated 6 months ago
- Mordred port in cpp☆50Updated 7 months ago
- ☆56Updated 3 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆66Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆27Updated 3 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆108Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago