chunkyun / ACGCNLinks
ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
☆19Updated 2 years ago
Alternatives and similar repositories for ACGCN
Users that are interested in ACGCN are comparing it to the libraries listed below
Sorting:
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- ☆13Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last week
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 8 months ago
- ☆26Updated 2 years ago
- ☆11Updated 6 months ago
- ☆11Updated 11 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆17Updated last week
- ☆17Updated last week
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- ☆20Updated 2 years ago
- ML-guided visual inspection for molecular docking☆16Updated this week
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 8 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- ☆12Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- ☆12Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 2 weeks ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆18Updated 6 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 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…☆15Updated 11 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆22Updated 9 months ago
- ☆16Updated 11 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Contributed and additional nodes for maize☆14Updated 2 months ago