jyasonik / MoleculeMOView external linksLinks
Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting
☆18Jan 20, 2020Updated 6 years ago
Alternatives and similar repositories for MoleculeMO
Users that are interested in MoleculeMO are comparing it to the libraries listed below
Sorting:
- ☆10Sep 25, 2019Updated 6 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 4 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- ☆21Mar 14, 2023Updated 2 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 4 years ago
- ☆28Jan 11, 2026Updated last month
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Sep 4, 2023Updated 2 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆10May 17, 2021Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from …☆11Oct 21, 2020Updated 5 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- ☆11Apr 22, 2024Updated last year
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 4 years ago
- Code for training and inference for multitask graph convolutional networks☆25Sep 3, 2020Updated 5 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Jul 19, 2019Updated 6 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆12Oct 9, 2024Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- The Supplementary data in the paper "A Survey and Systematic Assessment of Computational Methods for Drug Response Prediction"☆12Sep 27, 2019Updated 6 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 7 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 6 months ago
- Focused multi-day workshop covering the material needed for a successful RNA-Seq experiment.☆16Sep 6, 2018Updated 7 years ago
- ☆14Oct 16, 2022Updated 3 years ago