Alternatives and similar repositories for CADD_Vault

Users that are interested in CADD_Vault are comparing it to the libraries listed below

• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆84Updated 3 weeks ago
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆17Updated 2 months ago
• PatWalters / TS
  Thompson Sampling
  ☆69Updated last month
• Gervasiolab / OpenBPMD
  ☆65Updated last year
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆50Updated 2 months ago
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 2 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆66Updated 5 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last year
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆31Updated last week
• czodrowskilab / Machine-learning-meets-pKa
  ☆75Updated last year
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆46Updated last month
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 5 months ago
• durrantlab / autogrow4
  AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…
  ☆43Updated this week
• MolecularAI / Lib-INVENT
  ☆57Updated 2 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆65Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 3 months ago
• molecularinformatics / roshambo
  ☆80Updated 10 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• yboulaamane / cdd-toolbox
  A curated list of tools and servers for computer-aided drug design and discovery.
  ☆27Updated last month
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 3 months ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆55Updated 2 months ago
• Aouidate / Chemoinformatics-compiliation
  In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them
  ☆32Updated 4 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆54Updated 3 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆68Updated 2 weeks ago
• coleygroup / sparrow
  ☆51Updated last month
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆54Updated 3 weeks ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• torbengutermuth / SmartChemist
  ☆23Updated this week