Alternatives and similar repositories for cremp

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

• oxpig / MolSnapper
  ☆51Updated 5 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆81Updated last month
• AstraZeneca / peptide-tools
  Collection of tools to calculate properties of natural or synthetic peptides and proteins.
  ☆41Updated 2 weeks ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆42Updated 4 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆34Updated 7 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆81Updated last month
• bpmunson / polygon
  POLYGON VAE For de novo Polypharmacology
  ☆40Updated 7 months ago
• ohuelab / ColabDesign-cyclic-binder
  ☆35Updated 2 years ago
• MolecularAI / PepINVENT
  ☆51Updated 7 months ago
• iipharma / transpharmer-repo
  ☆40Updated 7 months ago
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆25Updated 5 months ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆78Updated 3 months ago
• biocheming / watvina
  implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
  ☆69Updated 6 months ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆54Updated last year
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated last week
• molML / traversing_chem_space
  ☆27Updated last year
• xuhuihuang / featuredock
  FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
  ☆37Updated last year
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆40Updated 2 weeks ago
• oxpig / DEVELOP
  ☆55Updated last year
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆56Updated 5 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…
  ☆59Updated 6 months ago
• jule-c / flowr
  ☆54Updated 3 months ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• molecularmodelingsection / TTMD
  Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations
  ☆20Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆54Updated this week
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆44Updated last year
• ashipiling / GPT_3DSMILES
  ☆31Updated 2 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆22Updated last year
• aivant / ShapeLinker
  ☆24Updated last year