totient-bio / gatnn-vsView external linksLinks
Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
☆21Mar 9, 2021Updated 4 years ago
Alternatives and similar repositories for gatnn-vs
Users that are interested in gatnn-vs are comparing it to the libraries listed below
Sorting:
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆16Feb 20, 2021Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images☆115Jul 25, 2024Updated last year
- ☆22Mar 11, 2023Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Jan 31, 2023Updated 3 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated 7 months ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Sep 3, 2020Updated 5 years ago
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Apr 23, 2025Updated 9 months 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
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 3 years ago
- A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Oct 1, 2019Updated 6 years ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- ☆16Aug 14, 2019Updated 6 years ago