gnina / modelsLinks
Trained caffe models
☆94Updated last year
Alternatives and similar repositories for models
Users that are interested in models are comparing it to the libraries listed below
Sorting:
- Pose checks for 3D Structure-based Drug Design methods☆88Updated 9 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆189Updated 5 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 8 months ago
- ☆128Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆192Updated last week
- Papers about Structure-based Drug Design (SBDD)☆119Updated 7 months ago
- ☆119Updated 11 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆105Updated 4 months ago
- ☆46Updated 3 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆190Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆64Updated last year
- 3D_Molecular_Generation☆97Updated 8 months ago
- ☆78Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆58Updated last month
- ☆134Updated this week
- Diffusion model based protein-ligand flexible docking method☆108Updated 9 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆240Updated last month
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated last year
- A single model for all your molecular design tasks☆132Updated 8 months ago
- ☆102Updated 2 years ago
- ☆163Updated 3 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated 8 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆192Updated 2 years ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆161Updated last week
- ☆59Updated last year
- ☆159Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆76Updated 3 weeks ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated 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…☆179Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆326Updated last year