MolPort Database and Services in Action in R&D

September 2020

A round-up of recent publications describing MolPort's contributions to cutting-edge R&D projects



We recently described two publications which cited the use of MolPort's database of natural and natural-like products (a) to create a small, diverse yet representative set of available compounds, and (b) in the search for potential Covid-19 therapeutics.

In this post, we are pleased to share details of other recent articles, papers, and books which discuss the use of MolPort's range of databases and services to assist in R&D efforts, and exemplify MolPort's commitment to simplifying and streamlining available compound location and acquisition.

Hunting for reliable suppliers of large numbers of diverse structures, and then negotiating prices, specifying required purity levels and sample formats, as well as dealing with customs forms and other paperwork are time-consuming and a drag on leading-edge research: so researchers in biopharma, academia, and government institutes are increasingly turning to MolPort to address these challenges across multiple applications and disciplines.

In the papers and books mentioned below, the MolPort database is often cited as a rich source of available diverse structures for use in in silico drug design1, modelling and simulation2, and virtual screening6,7,8,10. The MolPort database is also used to supply hard-to-find intermediates for planned syntheses4 and as samples for testing in bioassays5, including against Covid-199.

If you are interested in MolPort's array of compound acquisition services, please contact us.

1. In Silico Drug Design: Repurposing Techniques and Methodologies
Kunal Roy, Academic Press, 12 Feb 2019

2. High-Performance Modelling and Simulation for Big Data Applications
Joanna Kołodziej, Horacio González-Vélez, Springer, 25 Mar 2019

3. Beyond Antimicrobials: Non-Traditional Approaches to Combating Multidrug-Resistant Bacteria
Natalia V. Kirienko, Laurence Rahme, You-Hee Cho, Frontiers Media SA, 24 Dec 2019

4. A Concise Semisynthesis of Hederagonic Acid: C–H Activation in Natural Product Synthesis
Christian Knittl-Frank, Springer Nature, 6 Apr 2020

5. Biological Activities of Alkaloids: From Toxicology to Pharmacology
Sabino Aurelio Bufo, Linda L. Blythe, Zbigniew Adamski, Luigi Milella, MDPI, 13 May 2020

6. Identification of potential Mycolyltransferase Ag85C inhibitors of Mycobacterium tuberculosis H37Rv via Virtual High Throughput Screening and Binding free energy studies.
J Mol Graph Model. July 2020; https://doi.org/10.1016/j.jmgm.2020.107584

7. Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic and dynamic, and ADMET profiling [published online 14 Aug 2020].
J Biomol Struct Dyn. Aug 2020; https://doi.org/10.1080/07391102.2020.1806930

8. In Silico Identification of Potential Inhibitors of ADP-Ribose Phosphatase of SARS-CoV-2 nsP3 by Combining E-Pharmacophore- and Receptor-Based Virtual Screening of Database.
Chemistry Select. 14 Aug 2020; https://doi:10.1002/slct.202001419

9. Can a Medicine for Cats Cure COVID-19?
1 Sep 2020; https://www.medicinenet.com/can_a_medicine_for_cats_cure_covid-19-news.htm

10. Evaluation of Artificial Intelligence in Participating Structure-Based Virtual Screening for Identifying Novel Interleukin-1 Receptor Associated Kinase-1 Inhibitors
Front. Oncol., 03 September 2020; https://doi.org/10.3389/fonc.2020.01769

2020 MolPort, v3.95, release date 18-10-2020 14:00 (+0200). All rights reserved.
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