In Silico Structure Generation: Recent Developments, Applications, and Challenges

In this topical collection (8 articles)

1. Research article

   DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology

   Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen… Article:85

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2. Educational

   Chemoinformatics-based enumeration of chemical libraries: a tutorial

   Fernanda I. Saldívar-González, C. Sebastian Huerta-García… Article:64

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3. Software

   MAYGEN: an open-source chemical structure generator for constitutional isomers based on the orderly generation principle

   Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck Article:48

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4. Research article

   Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

   Morgan Thomas, Robert T. Smith, Noel M. O’Boyle… Article:39

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5. Research article

   SMPLIP-Score: predicting ligand binding affinity from simple and interpretable on-the-fly interaction fingerprint pattern descriptors

   Surendra Kumar, Mi-hyun Kim Article:28

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6. Research

   DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

   Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen… Article:24

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7. Research article

   Structure‐based identification of dual ligands at the A_2AR and PDE10A with anti‐proliferative effects in lung cancer cell‐lines

   Leen Kalash, Ian Winfield, Dewi Safitri, Marcel Bermudez… Article:17

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8. Research article

   Using GANs with adaptive training data to search for new molecules

   Andrew E. Blanchard, Christopher Stanley, Debsindhu Bhowmik Article:14

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