cyangNYU / delta_LinF9_XGBLinks
☆14Updated 2 years ago
Alternatives and similar repositories for delta_LinF9_XGB
Users that are interested in delta_LinF9_XGB are comparing it to the libraries listed below
Sorting:
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆18Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆63Updated 4 months ago
- ☆10Updated 5 years ago
- ☆18Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆45Updated 3 weeks ago
- Pocket dynamics analysis tool☆13Updated 3 weeks ago
- ☆25Updated 11 months ago
- ☆25Updated last year
- ☆56Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆13Updated 3 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- ☆17Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆13Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆49Updated 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
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated 3 weeks ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- ☆11Updated last year
- ☆45Updated 3 weeks ago
- ☆56Updated last year