Alternatives and similar repositories for DirectMultiStep

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

• molML / RUSH
  ☆18Updated 7 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• molML / traversing_chem_space
  ☆27Updated last year
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆22Updated 7 months ago
• ScaffoldSplitsOverestimateVS / ScaffoldSplitsOverestimateVS
  ☆13Updated 8 months ago
• hnlab / BindingNet
  ☆25Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆18Updated 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…
  ☆27Updated 3 months ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆28Updated 6 months ago
• AnyoLabs / 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
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• sekijima-lab / DiffInt
  ☆17Updated 4 months ago
• WIMNZhao / TS_Enhanced
  Enhanced Thompson Sampling
  ☆10Updated 5 months ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year
• litfsindt / LIT-SpaceDock
  ☆17Updated last year
• MorganCThomas / MolScore_examples
  Examples of MolScore implementations
  ☆11Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆34Updated 4 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• lingcon01 / LumiNet
  A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.
  ☆13Updated 8 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• iipharma / transpharmer-repo
  ☆40Updated 6 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 4 months ago
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆22Updated last month
• SongXia-NYU / DiffDock-NMDN
  ☆16Updated 11 months ago
• THGLab / SynLlama
  Code Space of SynLlama
  ☆29Updated 4 months ago