molML / MoleculeACELinks
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
☆188Updated 7 months ago
Alternatives and similar repositories for MoleculeACE
Users that are interested in MoleculeACE are comparing it to the libraries listed below
Sorting:
- ☆139Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆196Updated last week
- Trained caffe models☆94Updated last year
- Awesome De novo drugs design papers☆90Updated last year
- 3D_Molecular_Generation☆98Updated 9 months ago
- Papers about Structure-based Drug Design (SBDD)☆124Updated last week
- ☆128Updated 2 years ago
- ☆160Updated 2 years ago
- A single model for all your molecular design tasks☆146Updated last week
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated 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…☆180Updated 3 years ago
- ☆123Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆114Updated last year
- ☆50Updated 2 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆111Updated last week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 9 months ago
- De Novo Drug Design with RNNs and Transformers☆151Updated 9 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆194Updated last year
- ☆165Updated 3 years ago
- ☆216Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆88Updated 10 months ago
- ☆92Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆206Updated 11 months ago
- An awesome & curated list of docking papers☆114Updated 6 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆104Updated last year
- The graph-convolutional neural network for pka prediction☆85Updated last year
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆193Updated 2 years ago