molML / MoleculeACELinks
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
☆191Updated 7 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…☆197Updated last week
- ☆142Updated 2 months ago
- Trained caffe models☆94Updated 2 years ago
- Awesome De novo drugs design papers☆90Updated last year
- ☆167Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆125Updated last month
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- 3D_Molecular_Generation☆100Updated 10 months ago
- ☆161Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- ☆131Updated 2 years ago
- ☆95Updated last year
- structure-based explanation methods☆28Updated last year
- De Novo Drug Design with RNNs and Transformers☆151Updated 10 months ago
- ☆124Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆110Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆217Updated 2 weeks ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- ☆54Updated 2 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆116Updated last month
- 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…☆183Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆116Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆198Updated last year
- A single model for all your molecular design tasks☆149Updated 2 weeks ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆57Updated 2 months ago
- ☆62Updated last year
- Official repository for the Deep Docking protocol☆121Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆71Updated last year