Protein-Ligand Interaction Fingerprints
☆21Dec 23, 2020Updated 5 years ago
Alternatives and similar repositories for ProLIF
Users that are interested in ProLIF are comparing it to the libraries listed below
Sorting:
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated last year
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Jun 21, 2018Updated 7 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆13Aug 5, 2025Updated 6 months ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 3 months 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
- Real time monitoring and visualization of Amber MD simulations☆16Feb 6, 2020Updated 6 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆12May 22, 2013Updated 12 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Nov 8, 2022Updated 3 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated this week
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Jul 19, 2019Updated 6 years ago