Computational Drug Discovery ▲ Sign in to save

• ▲ Gerard J. P. van Westen

  Leiden University Computer Science
  6.62k

  citations

  42

  h-index

  152

  Aachen papers
• ▲ Piet H. van der Graaf

  Leiden University · Cincinnati Children's Hospital Medical Center Mathematics
  6.13k

  citations

  40

  h-index

  96

  Aachen papers
• ▲ J. G. Coen van Hasselt

  Leiden University Medicine
  4.25k

  citations

  35

  h-index

  121

  Aachen papers
• ▲ Willem Jespers

  Leiden University · University of Groningen Computer Science
  1.9k

  citations

  20

  h-index

  58

  Aachen papers
• ▲ Linde Schoenmaker

  Leiden University Computer Science
  1.73k

  citations

  6

  h-index

  16

  Aachen papers
• ▲ Manuel A. González Hernández

  Leiden University Biochemistry, Genetics and Molecular Biology
  1.21k

  citations

  6

  h-index

  2

  Aachen papers
• ▲ Xuhan Liu

  Dalian University of Technology · Shenzhen Bay Laboratory Computer Science
  948

  citations

  12

  h-index

  12

  Aachen papers
• ▲ Martin Šícho

  Leiden University · National Infrastructure for Chemical Biology Computer Science
  902

  citations

  12

  h-index

  18

  Aachen papers
• ▲ Marina Gorostiola González

  Computer Science
  634

  citations

  9

  h-index

  24

  Aachen papers
• ▲ Sohvi Luukkonen

  Johannes Kepler University of Linz Computer Science
  391

  citations

  11

  h-index

  10

  Aachen papers
• ▲ Olivier J. M. Béquignon

  Leiden University · Cancer Center Amsterdam Computer Science
  272

  citations

  7

  h-index

  30

  Aachen papers
• ▲ Helle W. van den Maagdenberg

  Leiden University Computer Science
  189

  citations

  5

  h-index

  10

  Aachen papers
• ▲ Colin Bournez

  Université d'Orléans · Centre National de la Recherche Scientifique Computer Science
  186

  citations

  5

  h-index

  5

  Aachen papers
• ▲ Andrius Bernatavicius

  Leiden University · Oncode Institute Computer Science
  138

  citations

  6

  h-index

  15

  Aachen papers
• ▲ David Alencar Araripe

  Leiden University · Uppsala University Computer Science
  125

  citations

  6

  h-index

  10

  Aachen papers
• ▲ Remco L. van den Broek

  Leiden University Computer Science
  88

  citations

  5

  h-index

  17

  Aachen papers
• ▲ Michiel Jespers

  Leiden University Physics and Astronomy
  27

  citations

  1

  h-index

  3

  Aachen papers
• ▲ Rosan C.M. Kuin

  Leiden University · Leiden University Medical Center Biochemistry, Genetics and Molecular Biology
  8

  citations

  1

  h-index

  9

  Aachen papers
• ▲ Jelle T. van den Berg

  Leiden University Medicine
  6

  citations

  1

  h-index

  1

  Aachen papers
• ▲ van Westen G

  Leiden University Biochemistry, Genetics and Molecular Biology
  0

  citations

  0

  h-index

  1

  Aachen papers
• ▲ Olivier J.M. Béquignong

  Leiden University Physics and Astronomy
  0

  citations

  0

  h-index

  2

  Aachen papers

21 results

• QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping

  2020 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  50

  citations
• CalcAMP: A New Machine Learning Model for the Accurate Prediction of Antimicrobial Activity of Peptides

  2023 Antibiotics article Immunology and Microbiology Antimicrobial Peptides and Activities Open access

  45

  citations
• UnCorrupt SMILES: a novel approach to de novo design

  2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  38

  citations
• QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

  2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  29

  citations
• Utility of Animal Models to Understand Human Alzheimer’s Disease, Using the Mastermind Research Approach to Avoid Unnecessary Further Sacrifices of Animals

  2020 International Journal of Molecular Sciences article Medicine Alzheimer's disease research and treatments Open access

  24

  citations
• GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics

  2021 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  23

  citations
• Bioorthogonal protein labelling enables the study of antigen processing of citrullinated and carbamylated auto-antigens

  2021 RSC Chemical Biology article Chemistry Click Chemistry and Applications Open access

  7

  citations
• Identifying patient subgroups in MASLD and MASH-associated fibrosis: molecular profiles and implications for drug development

  2024 Scientific Reports article Medicine Liver Disease Diagnosis and Treatment Open access

  6

  citations
• Machine Learning-Identified Potent Antimicrobial Peptides Against Multidrug-Resistant Bacteria and Skin Infections

  2025 Antibiotics article Immunology and Microbiology Antimicrobial Peptides and Activities Open access

  4

  citations
• PyVADesign: a python-based cloning tool for one-step generation of large mutant libraries

  2025 Bioinformatics article Biochemistry, Genetics and Molecular Biology CRISPR and Genetic Engineering Open access

  1

  citations
• Bioorthogonal protein labelling enables the study of antigen processing of citrullinated and carbamylated auto-antigens† † Electronic supplementary information (ESI) available. See DOI: 10.1039/d1cb00009h

  2021 RSC Chemical Biology article Chemistry Click Chemistry and Applications Open access

  0

  citations
• Accompanying data - UnCorrupt SMILES: a novel approach to de novo design

  2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access

  0

  citations
• Accompanying data - UnCorrupt SMILES: a novel approach to de novo design

  2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access

  0

  citations

13 results