molML / MoleculeACE
A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
☆181Updated 2 months ago
Alternatives and similar repositories for MoleculeACE:
Users that are interested in MoleculeACE are comparing it to the libraries listed below
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆176Updated 2 weeks ago
- Scoring of shape and ESP similarity with RDKit☆214Updated 3 weeks ago
- ☆125Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆165Updated 3 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- ☆110Updated 8 months ago
- Awesome De novo drugs design papers☆87Updated last year
- ☆162Updated 2 years ago
- Trained caffe models☆88Updated last year
- De Novo Drug Design with RNNs and Transformers☆139Updated 4 months ago
- Some useful RDKit functions☆161Updated 2 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆172Updated 8 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆50Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆187Updated 2 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆70Updated 2 months ago
- Official repository for the Deep Docking protocol☆118Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆144Updated 6 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆294Updated last year
- Molecular vectorization and batch generation☆51Updated 4 years ago
- ☆97Updated last year
- ☆125Updated 5 months ago
- ☆144Updated last year
- Diffusion model based protein-ligand flexible docking method☆104Updated 5 months ago
- ☆201Updated 7 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 8 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆68Updated 3 weeks ago
- Papers about Structure-based Drug Design (SBDD)☆107Updated 4 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)☆141Updated 3 weeks ago