Volume 36, Issue 5 | Journal of Computer-Aided Molecular Design

Journal of Computer-Aided Molecular Design

Incorporating Perspectives in Drug Discovery and Design

Publishing model:: Hybrid

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Volume 36, Issue 5

May 2022

Gerry Maggiora Special Issue

Issue Editor:

Jurgen Bajorath

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8 articles in this issue

Is the reductionist paradox an Achilles Heel of drug discovery?
Gerry Maggiora
Correspondence 21 July 2022 Pages: 329 - 338
The power of a mentor
Michael S. Lajiness
Perspective 06 July 2021 Pages: 339 - 340
Progress on open chemoinformatic tools for expanding and exploring the chemical space
José L. Medina-Franco
Norberto Sánchez-Cruz
Bárbara I. Díaz-Eufracio
Perspective 18 June 2021 Pages: 341 - 354
Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery
Raquel Rodríguez-Pérez
Jürgen Bajorath
Perspective Open access 19 March 2022 Pages: 355 - 362
Fine-tuning of a generative neural network for designing multi-target compounds
Thomas Blaschke
Jürgen Bajorath
Original Research Article Open access 28 May 2021 Pages: 363 - 371
Hit diffusion: limitations to drug discovery and structure-based design
John H. Van Drie
OriginalPaper 20 November 2021 Pages: 373 - 379
Comparing classification models—a practical tutorial
W. Patrick Walters
OriginalPaper 22 September 2021 Pages: 381 - 389
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
Jeffrey K. Weber
Joseph A. Morrone
Wendy D. Cornell
OriginalPaper Open access 24 November 2021 Pages: 391 - 404