CyberCatQ / pyCADD
A python package for computer-aid drug design.
☆30Updated 5 months ago
Alternatives and similar repositories for pyCADD:
Users that are interested in pyCADD are comparing it to the libraries listed below
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆51Updated last year
- Easy to get started with molecular dynamics simulation.☆44Updated 3 weeks ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆75Updated 6 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆27Updated 3 weeks ago
- ☆26Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 7 months ago
- ☆59Updated 2 years ago
- ☆38Updated 4 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆60Updated 2 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆26Updated 2 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆45Updated 3 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆24Updated 2 years ago
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆22Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆17Updated 3 weeks ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- ☆12Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆18Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated last year
- Python package to facilitate the use of popular docking software☆15Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆64Updated 2 weeks ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated 11 months ago
- ☆19Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated last year
- AI-powered Virtual Screening☆83Updated last year
- The code for the QuickVina homepage.☆30Updated 2 years ago
- ☆37Updated last year