☆34Feb 28, 2022Updated 4 years ago
Alternatives and similar repositories for DTI_PDBbind
Users that are interested in DTI_PDBbind are comparing it to the libraries listed below
Sorting:
- ☆67Jul 28, 2020Updated 5 years ago
- PIGNet source code☆55Feb 13, 2022Updated 4 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆18Jun 3, 2024Updated last year
- a protein descriptor for site prediction☆16Aug 9, 2019Updated 6 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆186Feb 7, 2022Updated 4 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Jul 11, 2023Updated 2 years ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆22Sep 30, 2020Updated 5 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 4 months ago
- A structure checker in python☆24Nov 25, 2024Updated last year
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Oct 6, 2020Updated 5 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Mar 20, 2022Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Feb 24, 2026Updated last week
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆23Sep 8, 2020Updated 5 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- ☆25Jan 4, 2024Updated 2 years ago
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆127Jul 25, 2024Updated last year
- ☆10Dec 3, 2019Updated 6 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 5 months ago
- VCWorld: A Biological World Model for Virtual Cell Simulation☆31Feb 7, 2026Updated 3 weeks ago
- ☆12Jul 5, 2024Updated last year
- ☆14Jan 5, 2024Updated 2 years ago
- ☆11Nov 11, 2023Updated 2 years ago
- ☆12Nov 16, 2023Updated 2 years ago
- ☆11Sep 2, 2024Updated last year
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Jun 30, 2025Updated 8 months ago
- A python tool for numerically encoding protein sequences based on PSSM profile☆13Jun 25, 2021Updated 4 years ago
- Medea: An omics AI agent for therapeutic discovery☆46Jan 21, 2026Updated last month
- A Bio2BEL package for DrugBank (https://www.drugbank.ca)☆10Dec 14, 2020Updated 5 years ago
- A deep learning framework for deubiquitnase-substrate interaction identification☆12Jul 31, 2025Updated 7 months ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆15Feb 4, 2025Updated last year
- Polyreactivity Website☆21Jun 26, 2023Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Jul 17, 2023Updated 2 years ago
- ☆11Jun 21, 2022Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 9 months ago