monterosatx / molecular-surface-miningLinks
Code used to mine surfaces.
☆24Updated 10 months ago
Alternatives and similar repositories for molecular-surface-mining
Users that are interested in molecular-surface-mining are comparing it to the libraries listed below
Sorting:
- Code used in paper for G-loop mining.☆18Updated 10 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 5 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 9 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- ☆29Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- ☆17Updated 3 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 8 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- ☆10Updated 5 years ago
- ☆38Updated 4 months ago
- ☆53Updated 7 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Pocket dynamics analysis tool☆16Updated 7 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆19Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- ☆17Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated last week
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Examples of MolScore implementations☆11Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Exploring QSAR Models for Activity-Cliff Prediction☆20Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆78Updated 11 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…☆17Updated last year