☆66Jun 14, 2025Updated 9 months ago
Alternatives and similar repositories for ProtMD
Users that are interested in ProtMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆35Jun 29, 2024Updated last year
- ☆28Aug 20, 2022Updated 3 years ago
- Open source code for TankBind. Galixir Tenchnologies☆179Nov 1, 2023Updated 2 years ago
- ☆29Jul 13, 2023Updated 2 years ago
- Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks☆11Jun 13, 2022Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- ☆27May 24, 2023Updated 2 years ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆316Jun 13, 2025Updated 9 months ago
- Code for the paper "Learning to engineer protein flexibility".☆23Mar 24, 2026Updated 2 weeks ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- Implementation of Accurate Protein Structure Prediction by Embeddings and Deep Learning Representations☆24Feb 20, 2020Updated 6 years ago
- A geometric deep learning method for refining and assessing protein complex structures.☆16Oct 22, 2022Updated 3 years ago
- ☆12Jun 14, 2025Updated 9 months ago
- Access to data for workshops and extended tests of MDAnalysis.☆19Apr 3, 2026Updated last week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆116Apr 17, 2023Updated 2 years ago
- ☆135Aug 8, 2024Updated last year
- ☆28Apr 3, 2025Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆43Jul 4, 2025Updated 9 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆34Mar 24, 2025Updated last year
- ☆27Jul 3, 2024Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆541Feb 19, 2025Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years ago
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆179Apr 6, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- 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…☆188Feb 7, 2022Updated 4 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆257Sep 22, 2023Updated 2 years ago
- ☆65Jul 13, 2025Updated 8 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆328Oct 6, 2025Updated 6 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆112Aug 13, 2025Updated 7 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆73Apr 17, 2024Updated last year
- A Unified Language Model to Integrate Biomedical Text with 2D and 3D Molecular Representations https://academic.oup.com/bioinformatics/ar…☆25Jul 19, 2024Updated last year
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆20Sep 28, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 2023Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆50Jun 21, 2023Updated 2 years ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Feb 8, 2025Updated last year
- ☆214Sep 24, 2024Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Jul 27, 2023Updated 2 years ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆35Aug 17, 2023Updated 2 years ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆320Nov 15, 2025Updated 4 months ago