Alternatives and similar repositories for delta_LinF9_XGB

Users that are interested in delta_LinF9_XGB are comparing it to the libraries listed below

• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆22Updated 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…
  ☆28Updated 4 months ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆76Updated 10 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆26Updated 3 weeks 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
• michellab / BioSimSpaceTutorials
  ☆25Updated 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.
  ☆57Updated 7 months ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• sc8668 / GenScore
  ☆39Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆44Updated last year
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆47Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆24Updated 8 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆47Updated 2 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 2 years ago
• Hsuchein / AutoFEP_For_GMX
  ☆24Updated 2 years ago
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆16Updated 6 months ago
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆59Updated last week
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆51Updated 6 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated last year
• linfranksong / Input_TI
  ☆10Updated 5 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆28Updated 7 months ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• stonewiseAIDrugDesign / Lingo3DMol
  ☆60Updated last year
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆20Updated 6 months ago