☆18Aug 5, 2023Updated 2 years ago
Alternatives and similar repositories for conformer_analysis
Users that are interested in conformer_analysis are comparing it to the libraries listed below
Sorting:
- ☆14May 15, 2024Updated last year
- NMR Chemical Shifts from Molecular Dynamics Simulation☆14Sep 17, 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
- ☆16Jul 27, 2021Updated 4 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 7 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated 11 months ago
- ☆14Jul 5, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- ☆54Jan 17, 2026Updated 2 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- A tutorials suite for BioSimSpace.☆35Oct 22, 2025Updated 4 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆13Dec 5, 2024Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 3 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆58Mar 3, 2026Updated 2 weeks ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 11 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆17Nov 19, 2024Updated last year
- Experiments for the method comparison paper.☆37Oct 3, 2025Updated 5 months ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Nov 27, 2022Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆12Jul 5, 2024Updated last year
- 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
- ☆13Oct 9, 2024Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Tools to train synthesis prediction models☆29Feb 11, 2026Updated last month
- Slides + Iframe = sliFrame☆55Apr 6, 2025Updated 11 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- A Python tool for parsing and analyzing electron density maps data available from the worldwide Protein Data Bank☆12Sep 28, 2023Updated 2 years ago