Molecular Informatics special issue

A special issue of Molecular Informatics has been released, following the Online Strasbourg Summer School in Chemoinformatics.

The issue can be found here.



Cover Pictures

 Free Access
 Cover Picture : Consistent Cell‐selective Analog Series as Constellation Luminaries in Chemical Space (Mol. Inf. 12/2020)
 J. Jesús Naveja José, L. Medina‐Franco
 2081201 First Published : 01 December 2020

This manuscript is dedicated to all people affected directly or indirectly by the COVID‐19 pandemic.Initially proposed by Bajorath and colleagues, the concept of analog series is evolving as a novel data‐driven paradigm useful in making sense of high‐throughput screening data and other large chemical libraries. This concept allows not to talk only of individual hits in a screening, but even about potential leads or families of compounds with good performance in any large‐scale testing. In this case, we have devised new statistics to identify consistently selective analog series against specific cancer cell lines ; such analog series can be seen as constellations in the chemical space containing bright stars. The flexibility of the analog series can still lead to several applications. More details can be found in the Full Paper by Jesús Naveja, and José L. Medina‐Franco, please see DOI 10.1002/minf.202000061.

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Editorial

Free Access
7 th Strasbourg Summer School in Chemoinformatics
2081331 First Published : 01 December 2020

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Reviews

Open Access
Cheminformatics in Natural Product‐based Drug Discovery
Ya Chen, Johannes Kirchmair
2000171 First Published : 28 July 2020

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Communications

Full Access

The SAR Matrix Method and an Artificially Intelligent Variant for the Identification and Structural Organization of Analog Series, SAR Analysis, and Compound Design

Atsushi Yoshimori, Jürgen Bajorath

2000045 First Published : 09 April 2020

SAR Matrix. Shown is a small SAR Matrix (SARM) containing three analog series with structurally related cores (shown on the left with distinguishing substructures colored red). Each cell in the matrix contains a unique compound (core‐substituent combination). Cells are color‐coded by logarithmic potency values (spectrum on the right). Empty cells represent virtual compounds (non‐existing core‐substituent combinations).

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Full Access From SAR Diagnostics to Compound Design : Development Chronology of the Compound Optimization Monitor (COMO) Method

Dimitar Yonchev, Dr. Martin Vogt, Prof. Dr. Jürgen Bajorath

2000046 First Published : 13 April 2020

Evaluating progress in lead optimization. Shown is a scatter plot comparing computationally evaluated chemical saturation and SAR progression of different analog series (dots).

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Full Papers

Free Access

A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL)

Dragos Horvath, Alexey Orlov, Dmitry I. Osolodkin, Aydar A. Ishmukhametov, Gilles Marcou, Alexandre Varnek

2000080 First Published : 04 May 2020

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Full Access

Consistent Cell‐selective Analog Series as Constellation Luminaries in Chemical Space

J. Jesús Naveja, José L. Medina‐Franco

2000061 First Published : 10 May 2020

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Open Access

Parallel Generative Topographic Mapping : An Efficient Approach for Big Data Handling

Dr. Arkadii Lin, Dr. Igor I. Baskin, Dr. Gilles Marcou, Dr. Dragos Horvath, Dr. Bernd Beck, Prof. Alexandre Varnek

2000009 First Published : 29 April 2020

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Full Access

Drug‐target‐ADR Network and Possible Implications of Structural Variants in Adverse Events

Bryan Dafniet, Natacha Cerisier, Karine Audouze, Olivier Taboureau

2000116 First Published : 29 July 2020

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Full Access

Ligand‐based Activity Cliff Prediction Models with Applicability Domain

Shunsuke Tamura, Tomoyuki Miyao, Kimito Funatsu

2000103 First Published : 23 August 2020

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Application Notes

Open Access

SMARTS.plus – A Toolbox for Chemical Pattern Design

Christiane Ehrt, Bennet Krause, Robert Schmidt, Emanuel S. R. Ehmki, Matthias Rarey

2000216 First Published : 30 September 2020

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