DrugBud-Suite / CADD_VaultLinks
☆58Updated 6 months ago
Alternatives and similar repositories for CADD_Vault
Users that are interested in CADD_Vault are comparing it to the libraries listed below
Sorting:
- Open-source tool to generate 3D-ready small molecules for virtual screening☆66Updated last month
- ☆67Updated 2 years ago
- BitBIRCH clustering algorithm☆102Updated 2 weeks ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆55Updated 4 months ago
- ☆58Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆27Updated 3 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆76Updated 2 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆58Updated 5 months ago
- Thompson Sampling☆76Updated 4 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 5 months ago
- The public versio☆64Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆47Updated last month
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆72Updated 8 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 5 months ago
- ☆88Updated 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.☆51Updated 6 months ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- Creating machine learning algorithms from scratch☆18Updated 5 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆53Updated 3 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 7 months ago
- ☆38Updated last year
- Simple protein-ligand complex simulation with OpenMM☆88Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago