Saoge123 / PocketFlowLinks
an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets
☆149Updated 4 months ago
Alternatives and similar repositories for PocketFlow
Users that are interested in PocketFlow are comparing it to the libraries listed below
Sorting:
- ☆124Updated last year
- ☆142Updated 2 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆82Updated last month
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆116Updated last year
- Papers about Structure-based Drug Design (SBDD)☆125Updated last month
- 3D_Molecular_Generation☆100Updated 10 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆110Updated last year
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆71Updated 2 years ago
- Token-Mol 1.0：tokenized drug design with large language model☆54Updated 4 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆57Updated 2 months ago
- Official repository for MolCRAFT series☆118Updated 2 months ago
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆146Updated 3 weeks ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- ☆217Updated last year
- Awesome De novo drugs design papers☆90Updated last year
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆55Updated last week
- An awesome & curated list of docking papers☆115Updated 7 months ago
- ☆108Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated 10 months ago
- A universal structure-directed lead optimization☆53Updated 6 months ago
- ☆69Updated 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…☆184Updated 3 years ago
- Easy to get started with molecular dynamics simulation.☆61Updated 4 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Official repository for the Deep Docking protocol☆121Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆109Updated last year
- ☆110Updated 2 months ago