egg5154 / MolSculptor
☆15Updated last week
Alternatives and similar repositories for MolSculptor
Users that are interested in MolSculptor are comparing it to the libraries listed below
Sorting:
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆16Updated 7 months ago
- Energy minimization post-processing used in PoseBusters☆11Updated last month
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆11Updated 10 months ago
- ☆12Updated 10 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 6 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆16Updated 2 weeks ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆13Updated 4 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Updated last month
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated last year
- ☆12Updated last year
- ☆13Updated 7 months ago
- ☆13Updated 7 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- Python API for Pharmer☆12Updated 5 years ago
- ☆15Updated last year
- ☆21Updated 3 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆11Updated this week
- Antibody Langauge Ensemble Fusion - fuses antibody structural ensemble and language representation for property prediction☆11Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 11 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆14Updated last month
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆13Updated last month
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 3 weeks ago
- Official Implementation of CompassDock☆18Updated 7 months ago
- ☆15Updated 7 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago