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
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 7 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 10 months ago
- ☆12Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 10 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆18Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated last month
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆10Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- ☆26Updated last year
- ☆18Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 7 months ago
- ☆14Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 3 months ago
- ☆17Updated 2 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆11Updated last year
- ☆12Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- Screening protocol with AUTODOCK-GPU☆10Updated last year
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆12Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆18Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- ☆21Updated 5 months ago