Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds
☆10Jun 16, 2020Updated 5 years ago
Alternatives and similar repositories for DEEPScreen
Users that are interested in DEEPScreen are comparing it to the libraries listed below
Sorting:
- Official Implementation of Multi-Masked Aggregators for Graph Neural Networks in Pytorch and PyTorch Geometric☆11Mar 24, 2023Updated 2 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 4 years ago
- ProtFeat is protein feature extraction tool that utilizes POSSUM and iFeature.☆20Sep 16, 2024Updated last year
- DNN-DTIs: improved drug-target interactions prediction using XGBoost feature selection and deep neural network☆12Mar 5, 2021Updated 4 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 4 years ago
- ☆17May 10, 2022Updated 3 years ago
- ☆15Nov 24, 2025Updated 3 months ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated 11 months ago
- ☆15Aug 13, 2021Updated 4 years ago
- A Python toolkit for setting up benchmarking dataset using biomedical networks☆22Feb 23, 2026Updated last week
- Official Implementation of Graph Mixer Networks☆20Dec 5, 2023Updated 2 years ago
- ☆21Jun 21, 2022Updated 3 years ago
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 5 years ago
- DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images☆115Jul 25, 2024Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- ☆25Apr 27, 2022Updated 3 years ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Feb 29, 2024Updated 2 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- Comprehensive Resource of Biomedical Relations with Deep Learning Applications and Knowledge Graph Representations☆33Nov 3, 2023Updated 2 years ago
- gmx_corr converts the covariance matrix which is produced by GROMACS covar to cross correlation matrix and creates a heat map figure.☆11Oct 11, 2022Updated 3 years ago
- Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicit…☆14Oct 2, 2024Updated last year
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- A protein active site alignment tool☆10Nov 24, 2022Updated 3 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- Retrosynthetic prediction with Atom Environments☆38May 30, 2023Updated 2 years ago
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated last week
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 5 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- A collection of heat engines, based on the OpenAI Gym environment framework for use with reinforcement learning applications.☆15Dec 20, 2021Updated 4 years ago
- ProQDock is a Protein-Protein docking scoring program that uses high level coordinate driven features compiled and trained by a Support V…☆11Dec 11, 2021Updated 4 years ago
- An algorithm that carries out both large-loop and small-loop TEM modeling.☆11Jan 4, 2022Updated 4 years ago
- rim provides an interface to Maxima for R. Maxima is a powerful and fairly complete computer algebra system.☆11Nov 25, 2025Updated 3 months ago
- Subplex Optimization Algorithm☆11Nov 25, 2025Updated 3 months ago
- Phylogenetic analyses code☆10Feb 12, 2020Updated 6 years ago