☆11Jul 1, 2024Updated last year
Alternatives and similar repositories for SWIT
Users that are interested in SWIT are comparing it to the libraries listed below
Sorting:
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆33Dec 26, 2024Updated last year
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆14Apr 15, 2024Updated last year
- create word cloud using the abstract from PubMed☆22Feb 28, 2019Updated 7 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Code for the paper "Molecule Design by Latent Space Energy-based Modeling and Gradual Distribution Shifting" in UAI 2023☆15Nov 15, 2023Updated 2 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Sep 26, 2025Updated 5 months ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe80…☆19Sep 18, 2021Updated 4 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- ☆17Sep 4, 2023Updated 2 years ago
- A Deep Learning Framework for Allosteric Site Prediction☆15May 21, 2025Updated 9 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated last year
- ☆17Feb 13, 2023Updated 3 years ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 years ago
- ☆13Jun 23, 2025Updated 8 months ago
- This is a guide to removing PDF watermarks. It contains the lessons learned from an experiment of mine.☆19Oct 11, 2024Updated last year
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Aug 24, 2021Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆17Feb 17, 2025Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Python interface for the RCSB search API.☆20Mar 20, 2024Updated 2 years ago
- ☆44Aug 28, 2022Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆24Feb 9, 2022Updated 4 years ago
- A Light-Weight And Interpretable Molecular Docking Model☆25Oct 23, 2024Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆29Jul 12, 2023Updated 2 years ago