college-of-pharmacy-gachon-university / SMPLIP-Score
Prediction of Absolute Ligand-Protein Binding Affinity
☆5Updated 3 years ago
Alternatives and similar repositories for SMPLIP-Score:
Users that are interested in SMPLIP-Score are comparing it to the libraries listed below
- ☆13Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated this week
- ☆12Updated last year
- ☆26Updated 2 years ago
- ☆19Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆15Updated 6 months ago
- ☆15Updated 2 years ago
- ☆17Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆13Updated 9 months ago
- ☆15Updated 8 months ago
- ☆23Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 10 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 2 months ago
- ☆22Updated 7 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆14Updated 2 years ago
- Python package to facilitate the use of popular docking software☆16Updated last year