BenevolentAI / DeeplyToughLinks
DeeplyTough: Learning Structural Comparison of Protein Binding Sites
☆165Updated 2 years ago
Alternatives and similar repositories for DeeplyTough
Users that are interested in DeeplyTough are comparing it to the libraries listed below
Sorting:
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆104Updated 4 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆154Updated 9 months ago
- machine learning, molecular descriptor☆116Updated 2 years ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆141Updated 2 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- ☆127Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆183Updated 3 years ago
- source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molec…☆102Updated 2 years ago
- ThermoNet is a computational method for quantitative prediction of the impact of single-point mutations on protein thermodynamic stabilit…☆117Updated last year
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- Speed virtual screening by 50X☆94Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- ☆128Updated 3 weeks ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆139Updated 4 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆91Updated 2 years ago
- Deep residual neural network for protein contact/distance prediction developed by Xu group☆79Updated 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
- GREMLIN - learn MRF/potts model from input multiple sequence alignment! Implementation now available in C++ and Tensorflow/Python!☆55Updated 2 years ago
- Recurrent Geometric Network in Pytorch☆28Updated 4 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Ligand Binding Site detection using Deep Learning☆107Updated 2 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆232Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆75Updated 3 years ago
- A simple Python library to generate model peptides☆87Updated 4 years ago
- ☆213Updated 2 years ago
- Attempt at reproduction of AlphaFold2☆95Updated 8 months ago
- ☆122Updated 6 years ago