The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules starting from well-known datasets. The selection is carried out through a series of evaluation processes. At first, the output samples of each method are evaluated according to certain physico-chemical properties…
☆10Aug 31, 2021Updated 4 years ago
Alternatives and similar repositories for Deep_Understanding_of_AI_Based_Drug_Discovery
Users that are interested in Deep_Understanding_of_AI_Based_Drug_Discovery are comparing it to the libraries listed below
Sorting:
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent n…☆21Jul 9, 2022Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆27Apr 6, 2022Updated 3 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆10Dec 17, 2020Updated 5 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- A computational drug discovery project, in which bioinformatic and machine learning tools are used to identify possible molecular targets…☆23Feb 12, 2021Updated 5 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆14Jul 4, 2021Updated 4 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24May 18, 2024Updated last year
- ☆12Jun 3, 2019Updated 6 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 4 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
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆30Jan 28, 2024Updated 2 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 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
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- ☆30Feb 5, 2024Updated 2 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- Tutorial for "Advances in machine learning for molecules" (for Summer School for Machine Learning in Bioinformatics, https://cs.hse.ru/ss…☆21Aug 26, 2020Updated 5 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Oct 1, 2019Updated 6 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- A Generative Model for Molecules in 3D Space☆12Nov 10, 2021Updated 4 years ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Jan 27, 2022Updated 4 years ago