Computational Analysis of Novel Drug Opportunities
☆40Jan 9, 2026Updated last month
Alternatives and similar repositories for CANDO
Users that are interested in CANDO are comparing it to the libraries listed below
Sorting:
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 8 years ago
- ☆20Jun 10, 2024Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- Speed virtual screening by 50X☆98Mar 24, 2023Updated 2 years ago
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆23Feb 2, 2024Updated 2 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 3 years ago
- Course Materials for EN.601.452 / AS.020.415 Computational Biomedical Research & Advanced Biomedical Research☆14Nov 29, 2021Updated 4 years ago
- 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
- GTM (Generative Topographic Mapping)☆16Jul 15, 2019Updated 6 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 9 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆39May 3, 2024Updated last year
- ☆13Jul 11, 2017Updated 8 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- ☆26Sep 28, 2021Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Javascript package for embedding sequence logos☆17Jun 16, 2025Updated 8 months ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- a protein descriptor for site prediction☆16Aug 9, 2019Updated 6 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 7 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated last month
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- A script that computationally designs a vaccine☆18Jan 9, 2022Updated 4 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last week
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 3 months ago
- Protein-Protein Docking using Genetic Algorithm☆20Feb 8, 2026Updated 3 weeks ago
- Python package and command line tool for epitope prediction☆52Aug 2, 2024Updated last year
- development repository for PyInteraph2☆22Mar 26, 2025Updated 11 months ago
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 5 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated this week