molinfo-vienna / GRADELinks
This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X-GRADE) and the scripts necessary to reproduce the results of the paper "GRADE and X-GRADE: Unveiling novel Protein-Ligand Interaction Fingerprints based on GRAIL-Scores"
☆13Updated 11 months ago
Alternatives and similar repositories for GRADE
Users that are interested in GRADE are comparing it to the libraries listed below
Sorting:
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆44Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- ☆22Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆11Updated 7 months 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
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆25Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 5 months ago
- ☆53Updated 8 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- ☆47Updated 5 years ago
- ☆55Updated last month
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Contributed and additional nodes for maize☆20Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- ☆12Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆35Updated last year
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Updated 4 years ago
- ☆31Updated 4 months ago