Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock
☆45Mar 12, 2026Updated last month
Alternatives and similar repositories for molscrub
Users that are interested in molscrub are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆60Mar 30, 2026Updated 2 weeks ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Sep 16, 2025Updated 6 months ago
- Interface for AutoDock, molecule parameterization☆352Mar 31, 2026Updated 2 weeks ago
- ☆41Nov 2, 2024Updated last year
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆38Mar 8, 2024Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 7 months ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- Some demos using Nvidia RAPIDS for Cheminformatics☆13Aug 17, 2020Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated 10 months ago
- ☆101Feb 24, 2025Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 2026Updated 2 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆72Jan 8, 2023Updated 3 years ago
- Open-source online virtual screening tools for large databases☆39Mar 11, 2026Updated last month
- ☆16Apr 10, 2019Updated 7 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆160Oct 1, 2024Updated last year
- active learning for accelerated high-throughput virtual screening☆202Jun 15, 2024Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Nov 18, 2025Updated 4 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆68Apr 1, 2026Updated last week
- A Python package for processing molecules with RDKit in scikit-learn☆218Apr 7, 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. Zero configuration with optimized deployments.
- VMD plugin to calculate and visualize clusters of conformations for a trajectory☆23Oct 24, 2018Updated 7 years ago
- Dynamic pharmacophore modeling of molecular interactions☆41Apr 26, 2024Updated last year
- Ligand-Protein Interaction Mapping☆80Mar 31, 2026Updated 2 weeks ago
- The Chemical Data Processing Toolkit☆116Updated this week
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- Instructions for Building Software on Various Platforms☆17May 12, 2025Updated 11 months ago
- ☆54Nov 24, 2022Updated 3 years ago
- Official repository for the Deep Docking protocol☆125Nov 30, 2023Updated 2 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆668Oct 30, 2025Updated 5 months ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 29, 2026Updated 2 weeks ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Apr 23, 2016Updated 9 years ago
- ☆24Mar 9, 2026Updated last month
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago