DrugBud-Suite / CADD_VaultLinks
☆49Updated 2 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:
- BitBIRCH clustering algorithm☆76Updated last week
- Pipeline converting PDB files to docking-ready PDBQT format☆12Updated last month
- Thompson Sampling☆67Updated 3 weeks ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated 2 weeks ago
- Adds hydrogen atoms to molecular representations as specified by pH☆30Updated this week
- Creating machine learning algorithms from scratch☆18Updated last month
- ☆65Updated last year
- ☆56Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated 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.☆49Updated 2 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆63Updated 4 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 2 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆44Updated 3 weeks ago
- A curated list of tools and servers for computer-aided drug design and discovery.☆27Updated last week
- An open library to work with pharmacophores.☆45Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- ☆80Updated 9 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 3 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated 3 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆53Updated 2 months ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆66Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆76Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- ☆73Updated last year
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated last month
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 4 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆63Updated last year