mcsorkun / AqSolPred-webLinks
Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
☆10Updated last year
Alternatives and similar repositories for AqSolPred-web
Users that are interested in AqSolPred-web are comparing it to the libraries listed below
Sorting:
- ☆22Updated 10 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated last month
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 10 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆12Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- ☆10Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago
- ☆13Updated last year
- ☆26Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆21Updated 2 years ago
- ☆35Updated last year
- ChEMBL Similarity Search☆17Updated 4 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆17Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆38Updated 2 weeks ago
- ☆27Updated 4 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆11Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 8 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago