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"
☆11Updated 7 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".☆40Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆39Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 11 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 11 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- ☆21Updated last week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆17Updated 3 months ago
- ☆51Updated 4 months ago
- ☆16Updated 6 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆14Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 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…☆16Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated 2 months ago
- Code used to mine surfaces.☆22Updated 6 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- ☆55Updated 2 weeks ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated last month
- ☆22Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆27Updated 5 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆46Updated 4 years ago
- ☆27Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago