Alternatives and similar repositories for DirectMultiStep

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

• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆19Updated 4 months ago
• molML / RUSH
  ☆12Updated 4 months ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆17Updated 9 months ago
• sekijima-lab / DiffInt
  ☆17Updated last month
• ScaffoldSplitsOverestimateVS / ScaffoldSplitsOverestimateVS
  ☆13Updated 5 months ago
• litfsindt / LIT-SpaceDock
  ☆16Updated last year
• i-TripleD / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆16Updated last year
• monterosatx / gloop-mining
  Code used in paper for G-loop mining.
  ☆12Updated 4 months ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆26Updated 3 months ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years 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 2 weeks ago
• lingcon01 / LumiNet
  A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.
  ☆13Updated 5 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• micahwang / RELATION
  ☆17Updated 2 years ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆18Updated 9 months ago
• WIMNZhao / TS_Enhanced
  Enhanced Thompson Sampling
  ☆10Updated 3 months ago
• joewah / PheSAExamples
  ☆11Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆29Updated last month
• karanicolaslab / combichem
  Virtual screening approach for fragments selection and merging to lead-like compounds
  ☆13Updated 3 years ago
• Fenglei104 / DiffPROTACs
  ☆17Updated last year
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 9 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆25Updated 2 months ago
• hnlab / BindingNet
  ☆25Updated last year
• SongXia-NYU / DiffDock-NMDN
  ☆16Updated 9 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years 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.
  ☆50Updated 3 months ago
• f-rianjongdee / bbSelect
  ☆12Updated last year
• prescient-design / StrainRelief
  ☆17Updated 2 weeks ago