Alternatives and similar repositories for autogrow4:

Users that are interested in autogrow4 are comparing it to the libraries listed below

• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆46Updated 2 weeks ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆17Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• 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…
  ☆51Updated 7 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated this week
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated this week
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆51Updated last year
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆52Updated 2 months ago
• 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.
  ☆46Updated this week
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated 9 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆58Updated last year
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 months ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆54Updated 2 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆56Updated 2 months ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 5 months ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆32Updated last week
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆90Updated last month
• Gervasiolab / OpenBPMD
  ☆55Updated last year
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆12Updated last week
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆27Updated last year
• PKUGaoGroup / DSDP
  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …
  ☆56Updated 5 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 8 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last month
• oxpig / DEVELOP
  ☆56Updated last year
• molecularinformatics / roshambo
  ☆75Updated 7 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆48Updated this week