molML / MoleculeACELinks
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
☆189Updated 5 months ago
Alternatives and similar repositories for MoleculeACE
Users that are interested in MoleculeACE are comparing it to the libraries listed below
Sorting:
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆192Updated last week
- ☆134Updated this week
- Awesome De novo drugs design papers☆88Updated last year
- ☆163Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆119Updated 7 months ago
- ☆159Updated 2 years ago
- Trained caffe models☆94Updated last year
- 3D_Molecular_Generation☆97Updated 8 months ago
- ☆128Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆195Updated 10 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆112Updated last year
- ☆118Updated 11 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆105Updated 4 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- De Novo Drug Design with RNNs and Transformers☆147Updated 8 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆161Updated this week
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆64Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆321Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆189Updated 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…☆178Updated 3 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆102Updated last year
- ☆212Updated 10 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 7 months ago
- Diffusion model based protein-ligand flexible docking method☆108Updated 9 months ago
- A single model for all your molecular design tasks☆132Updated 8 months ago
- ☆45Updated 3 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆174Updated 2 months ago