vibudh2209 / D2Links
Speed virtual screening by 50X
☆97Updated 2 years ago
Alternatives and similar repositories for D2
Users that are interested in D2 are comparing it to the libraries listed below
Sorting:
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆126Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- ☆133Updated 3 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆70Updated 2 months ago
- ☆52Updated 3 years ago
- Official repository for the Deep Docking protocol☆123Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆71Updated 9 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Updated 4 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 4 months ago
- ☆30Updated last year
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 5 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 4 months ago
- ☆98Updated 9 months 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…☆186Updated 3 years ago
- Diffusion model based protein-ligand flexible docking method☆115Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Calculation of interatomic interactions in molecular structures☆83Updated 3 years ago
- ☆170Updated 3 years ago
- De novo drug design with deep interactome learning☆41Updated 5 months ago
- De Novo Drug Design with RNNs and Transformers☆161Updated last month
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆143Updated last month
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆67Updated 10 months ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- ☆64Updated 3 years ago