cyangNYU / delta_LinF9_XGB
☆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
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- ☆16Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆61Updated 4 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- ☆18Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆17Updated last year
- Pocket dynamics analysis tool☆13Updated 3 weeks ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 6 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆41Updated last month
- ☆16Updated 10 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- ☆25Updated 10 months ago
- ☆25Updated last year
- ☆26Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆55Updated 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…☆15Updated 10 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- ☆20Updated 2 years ago
- ☆13Updated 3 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated this week
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆15Updated this week
- ☆34Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago