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@article{DBLP:journals/jcamd/ClevesJDBWH24,
  author       = {Ann E. Cleves and
                  Ajay N. Jain and
                  David A. Demeter and
                  Zachary A. Buchan and
                  Jeremy Wilmot and
                  Erin N. Hancock},
  title        = {From {UK-2A} to florylpicoxamid: Active learning to identify a mimic
                  of a macrocyclic natural product},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {19},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00555-3},
  doi          = {10.1007/S10822-024-00555-3},
  timestamp    = {Wed, 08 May 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/ClevesJDBWH24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/DanilackDSFRMHD24,
  author       = {Aaron D. Danilack and
                  Callum J. Dickson and
                  Cihan Soylu and
                  Mike Fortunato and
                  Stephane Rodde and
                  Hagen Munkler and
                  Viktor Hornak and
                  Jos{\'{e}} S. Duca},
  title        = {Reactivities of acrylamide warheads toward cysteine targets: a {QM/ML}
                  approach to covalent inhibitor design},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {21},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00560-6},
  doi          = {10.1007/S10822-024-00560-6},
  timestamp    = {Wed, 08 May 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/DanilackDSFRMHD24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/Elseginy24,
  author       = {Samia A. Elseginy},
  title        = {Identifying and characterising promising small molecule inhibitors
                  of kinesin spindle protein using ligand-based virtual screening, molecular
                  docking, molecular dynamics and MM{\unicode{8209}}GBSA calculations},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {16},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00553-5},
  doi          = {10.1007/S10822-024-00553-5},
  timestamp    = {Mon, 15 Apr 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Elseginy24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/FuhrerGDGMS24,
  author       = {Florian F{\"{u}}hrer and
                  Andrea Gruber and
                  Holger Diedam and
                  Andreas H. G{\"{o}}ller and
                  Stephan Menz and
                  Sebastian Schneckener},
  title        = {A deep neural network: mechanistic hybrid model to predict pharmacokinetics
                  in rat},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {7},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-023-00547-9},
  doi          = {10.1007/S10822-023-00547-9},
  timestamp    = {Tue, 20 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/FuhrerGDGMS24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/GallardoD24,
  author       = {Adan Gallardo and
                  Bercem Dutagaci},
  title        = {Binding of small molecule inhibitors to {RNA} polymerase-Spt5 complex
                  impacts {RNA} and {DNA} stability},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {1},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-023-00543-z},
  doi          = {10.1007/S10822-023-00543-Z},
  timestamp    = {Sun, 10 Dec 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/GallardoD24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/HalipACBBBO24,
  author       = {Liliana Halip and
                  Sorin I. Avram and
                  Ramona Curpan and
                  Ana Borota and
                  Alina Bora and
                  Cristian Bologa and
                  Tudor I. Oprea},
  title        = {Correction: Exploring DrugCentral: from molecular structures to clinical
                  effects},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {2},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-023-00545-x},
  doi          = {10.1007/S10822-023-00545-X},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/HalipACBBBO24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/HonigFENSLR24,
  author       = {Sophia M. N. H{\"{o}}nig and
                  Florian Flachsenberg and
                  Christiane Ehrt and
                  Alexander Neumann and
                  Robert Schmidt and
                  Christian Lemmen and
                  Matthias Rarey},
  title        = {SpaceGrow: efficient shape-based virtual screening of billion-sized
                  combinatorial fragment spaces},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {13},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00551-7},
  doi          = {10.1007/S10822-024-00551-7},
  timestamp    = {Mon, 01 Apr 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/HonigFENSLR24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/JainBJCKCM24,
  author       = {Ajay N. Jain and
                  Alexander C. Brueckner and
                  Christine Jorge and
                  Ann E. Cleves and
                  Purnima Khandelwal and
                  Janet Caceres Cortes and
                  Luciano Mueller},
  title        = {Correction: Complex peptide macrocycle optimization: combining {NMR}
                  restraints with conformational analysis to guide structure-based and
                  ligand-based design},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {12},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00556-2},
  doi          = {10.1007/S10822-024-00556-2},
  timestamp    = {Mon, 15 Apr 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/JainBJCKCM24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/JonesCLMW24,
  author       = {Jeremy Jones and
                  Robert D. Clark and
                  Michael S. Lawless and
                  David W. Miller and
                  Marvin Waldman},
  title        = {The AI-driven Drug Design {(AIDD)} platform: an interactive multi-parameter
                  optimization system integrating molecular evolution with physiologically
                  based pharmacokinetic simulations},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {14},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00552-6},
  doi          = {10.1007/S10822-024-00552-6},
  timestamp    = {Mon, 01 Apr 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/JonesCLMW24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/KabedevBL24,
  author       = {Aleksei Kabedev and
                  Christel A. S. Bergstr{\"{o}}m and
                  Per Larsson},
  title        = {Molecular dynamics study on micelle-small molecule interactions: developing
                  a strategy for an extensive comparison},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {5},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-023-00541-1},
  doi          = {10.1007/S10822-023-00541-1},
  timestamp    = {Mon, 15 Jan 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/KabedevBL24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/LazouHCJ24,
  author       = {Maria Lazou and
                  Jonathan R. Hutton and
                  Arijit Chakravarty and
                  Diane Joseph{-}McCarthy},
  title        = {Identification of a druggable site on {GRP78} at the GRP78-SARS-CoV-2
                  interface and virtual screening of compounds to disrupt that interface},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {6},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-023-00546-w},
  doi          = {10.1007/S10822-023-00546-W},
  timestamp    = {Thu, 29 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/LazouHCJ24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/McNuttK24,
  author       = {Andrew T. McNutt and
                  David Ryan Koes},
  title        = {Open-ComBind: harnessing unlabeled data for improved binding pose
                  prediction},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {3},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-023-00544-y},
  doi          = {10.1007/S10822-023-00544-Y},
  timestamp    = {Wed, 20 Dec 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/McNuttK24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/MoraMPCPAMMB24,
  author       = {Jos{\'{e}} Ram{\'{o}}n Mora and
                  Edgar M{\'{a}}rquez and
                  Noel P{\'{e}}rez{-}P{\'{e}}rez and
                  Ernesto Contreras{-}Torres and
                  Yunierkis P{\'{e}}rez{-}Castillo and
                  Guillerm{\'{\i}}n Ag{\"{u}}ero{-}Chap{\'{\i}}n and
                  Felix Martinez{-}Rios and
                  Yovani Marrero{-}Ponce and
                  Stephen J. Barigye},
  title        = {Rethinking the applicability domain analysis in {QSAR} models},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {9},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00550-8},
  doi          = {10.1007/S10822-024-00550-8},
  timestamp    = {Tue, 07 May 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/MoraMPCPAMMB24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/NesabiKRGB24,
  author       = {Azam Nesabi and
                  Jas Kalayan and
                  Sara Al Rawashdeh and
                  Mohammad A. Ghattas and
                  Richard A. Bryce},
  title        = {Molecular dynamics simulations as a guide for modulating small molecule
                  aggregation},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {11},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00557-1},
  doi          = {10.1007/S10822-024-00557-1},
  timestamp    = {Mon, 01 Apr 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/NesabiKRGB24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/PennerV24,
  author       = {Patrick Penner and
                  Anna Vulpetti},
  title        = {{QM} assisted {ML} for \({}^{\mbox{19}}\)F {NMR} chemical shift prediction},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {4},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-023-00542-0},
  doi          = {10.1007/S10822-023-00542-0},
  timestamp    = {Sun, 31 Dec 2023 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/PennerV24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/ScalzittiMKFGB24,
  author       = {Nicolas Scalzitti and
                  Iliya Miralavy and
                  David E. Korenchan and
                  Christian T. Farrar and
                  Assaf A. Gilad and
                  Wolfgang Banzhaf},
  title        = {Computational peptide discovery with a genetic programming approach},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {17},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00558-0},
  doi          = {10.1007/S10822-024-00558-0},
  timestamp    = {Mon, 15 Apr 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/ScalzittiMKFGB24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/SkSPK24,
  author       = {Md Fulbabu Sk and
                  Sunanda Samanta and
                  Sayan Poddar and
                  Parimal Kar},
  title        = {Deciphering the molecular choreography of Janus kinase 2 inhibition
                  via Gaussian accelerated molecular dynamics simulations: a dynamic
                  odyssey},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {8},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-023-00548-8},
  doi          = {10.1007/S10822-023-00548-8},
  timestamp    = {Thu, 29 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/SkSPK24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/VazquezGLLH24,
  author       = {Javier V{\'{a}}zquez and
                  Ricardo Garc{\'{\i}}a and
                  Paula Llinares and
                  F. Javier Luque and
                  Enric Herrero},
  title        = {On the relevance of query definition in the performance of 3D ligand-based
                  virtual screening},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {18},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00561-5},
  doi          = {10.1007/S10822-024-00561-5},
  timestamp    = {Tue, 07 May 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/VazquezGLLH24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/Ye24,
  author       = {Gavin Ye},
  title        = {De novo drug design as {GPT} language modeling: large chemistry models
                  with supervised and reinforcement learning},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {20},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00559-z},
  doi          = {10.1007/S10822-024-00559-Z},
  timestamp    = {Wed, 08 May 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Ye24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}

@article{DBLP:journals/jcamd/ZenginKTYK24,
  author       = {Irem N. Zengin and
                  M. Serdar Koca and
                  Omer Tayfuroglu and
                  Muslum Yildiz and
                  Abdulkadir Kocak},
  title        = {Benchmarking {ANI} potentials as a rescoring function and screening
                  {FDA} drugs for SARS-CoV-2 M\({}^{\mbox{pro}}\)},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {38},
  number       = {1},
  pages        = {15},
  year         = {2024},
  url          = {https://doi.org/10.1007/s10822-024-00554-4},
  doi          = {10.1007/S10822-024-00554-4},
  timestamp    = {Mon, 08 Apr 2024 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/ZenginKTYK24.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}