martin-sicho / genui-guiLinks
GenUI frontend application. It provides a GUI to the GenUI REST API web services.
☆22Updated 2 years ago
Alternatives and similar repositories for genui-gui
Users that are interested in genui-gui are comparing it to the libraries listed below
Sorting:
- ☆27Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- ☆11Updated 4 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆20Updated 3 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 9 months ago
- ☆22Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ML-guided visual inspection for molecular docking☆21Updated 6 months ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Updated 5 years ago
- ☆15Updated 3 years ago
- ☆21Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 11 months ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆31Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆22Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆26Updated 3 weeks ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago