shenwanxiang / bidd-molmapLinks
MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning
☆141Updated 3 months ago
Alternatives and similar repositories for bidd-molmap
Users that are interested in bidd-molmap are comparing it to the libraries listed below
Sorting:
- machine learning, molecular descriptor☆116Updated 2 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆165Updated 2 years ago
- Speed virtual screening by 50X☆94Updated 2 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆103Updated 4 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- 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
- Official repository for the Deep Docking protocol☆120Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- ☆128Updated 2 years ago
- ☆130Updated last month
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆70Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated 2 years ago
- Pytorch/Python3 implementation of DeepAccNet, protein model accuracy evaluator.☆89Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆106Updated 3 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- ☆214Updated 2 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆139Updated last month
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆91Updated 2 years ago
- A PyTorch implementation of GCN with mutual attention for protein-protein interaction prediction☆61Updated 4 years ago
- Diffusion model based protein-ligand flexible docking method☆108Updated 9 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆197Updated 10 months ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Updated 4 years ago
- source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molec…☆103Updated 2 years ago
- ☆51Updated last year
- Help file for running the scripts to learn and evaluate graph convolution networks for epitope and paratope prediction☆34Updated 5 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆76Updated last year