scholarly journals Chiral Graphs: Reduced Representations of Ligand Scaffolds for Stereoselective Biomolecular Recognition, Drug Design, and Enhanced Exploration of Chemical Structure Space

ChemMedChem ◽  
2019 ◽  
Vol 14 (8) ◽  
pp. 798-809 ◽  
Author(s):  
Simoun Mikhael ◽  
Ravinder Abrol
Keyword(s):  
Drug Design ◽  
Chemical Structure ◽  
Biomolecular Recognition ◽  
Structure Space ◽  
Ligand Scaffolds ◽  
Reduced Representations

scholarly journals Pharmacophore Refinement in the Chemical Structure Space

2008 ◽  
Vol 7 (2) ◽  
pp. 63-70 ◽  
Author(s):  
Satoshi FUJISHIMA ◽  
Yoshimasa TAKAHASHI ◽  
Takashi OKADA
Keyword(s):  
Chemical Structure ◽  
Structure Space

Expanding the Chemical Structure Space of Opto-Electronic Molecular Materials: Unprecedented Push–Pull Chromophores by Reaction of a Donor-Substituted Tetracyanofulvene with Electron-Rich Alkynes

2013 ◽  
Vol 135 (9) ◽  
pp. 3599-3606 ◽  
Author(s):  
Govindasamy Jayamurugan ◽  
Oliver Dumele ◽  
Jean-Paul Gisselbrecht ◽  
Corinne Boudon ◽  
W. Bernd Schweizer ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Molecular Materials ◽  
Structure Space

Detailed Modeling of Structure and Deformation of Glassy Polymers

1986 ◽  
Vol 79 ◽  
Author(s):  
Doros N. Theodorou ◽  
Peter J. Ludovice ◽  
Ulrich W. Suter
Keyword(s):  
Molecular Structure ◽  
Chemical Structure ◽  
Glassy Polymers ◽  
First Principle ◽  
Structure And Properties ◽  
Structure Space ◽  
Basic Understanding ◽  
Macroscopic Properties ◽  
Polymeric Glasses

The molecular structure of macromolecules determines to a very large extent the macroscopic properties of the polymers they make up, and delimits what variations in properties can potentially be effected by processing. It is, therefore, important to understand and to be able to reliably predict the relevant properties of polymers and the limits of these properties upon treatment from the knowledge of the molecular structure of the constituent chains. For many properties of amorphous polymeric glasses correlations have been introduced in the last decades; some of them have been very useful [1–3], but they lack basic understanding of the processes and mechanisms operative in the generation of the properties in question. Their application is, by definition, limited to interpolation in that part of “chemical structure space” used as basis for the correlation. Prediction implies the power of extrapolation and, consequently, some use of first-principle methods. Remarkably little such work [1, 4–6] has been done to date on amorphous polymeric glasses. We have recently begun to investigate the atomistic-level modeling of structure and properties of amorphous, “fully relaxed” polymeric glasses [7–9].

Structure based drug design approach to identify potential SARS-CoV-2 polymerase inhibitors.

Coronaviruses ◽  
2020 ◽  
Vol 01 ◽  
Author(s):  
Preeya Negi ◽  
Surya Prakash ◽  
Vaishali M. Patil
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Drug Design ◽  
Open Source ◽  
Chemical Structure ◽  
Rapid Screening ◽  
Docking Score ◽  
Polymerase Inhibitors ◽  
Corona Virus ◽  
Structure Similarity

Aims: The research work aims to apply available virtual screening approaches for rapid screening of available compounds as inhibitors of novel corona virus (COVID-19). Background: The worldwide pandemic, uncontrolled spread and lack of effective therapeutics demand novel SARS-CoV-2 inhibitory antiviral agents. Objective: The major objectives of the present work are – i) effective utilization of open source computer aided drug design (CADD) tools; ii) to prepare a database according to chemical structure similarity to reported antiviral drug, Favipiravir; and iii) to investigate potential inhibitors of novel corona virus. Method: The dataset prepared based on chemical structure similarity feature of ChemSpider. The virtual screening was carried out using molecular docking and ADMET properties. For performing molecular docking studies standard docking protocol of iGEMDOCK was used. Result: Based on chemical structure similarity search to Favipiravir a small library of 40 compounds was designed. The docking score and ADMET properties were analyzed to prioritize the compounds. Conclusion: The virtual screening resulted in identification of potential antiviral compounds. Among the designed library of compounds based on structural similarity to Favipiravir 70% compounds were found to possess docking score more than that of Favipiravir. The amino acid residues involved in binding at the RNA dependent RNA polymerase (RdRp) were identified. The compounds have shown acceptable ADME properties and are potentially non-toxic. Other: The study has successfully applied the open source CADD tools to investigate novel SARS-CoV-2 polymerase inhibitors.

On the intrinsic dimensionality of chemical structure space

Chemosphere ◽  
1988 ◽  
Vol 17 (8) ◽  
pp. 1617-1630 ◽  
Author(s):  
G.D. Veith ◽  
B. Greenwood ◽  
R.S. Hunter ◽  
G.J. Niemi ◽  
R.R. Regal
Keyword(s):  
Chemical Structure ◽  
Structure Space ◽  
Intrinsic Dimensionality

scholarly journals A Framework for Automated Structure Elucidation from Routine NMR Spectra

2021 ◽  
Author(s):  
Zhaorui Huang ◽  
Michael S Chen ◽  
Cristian P Pacheco Woroch ◽  
Thomas Markland ◽  
Matthew Kanan
Keyword(s):  
Nmr Spectroscopy ◽  
Structure Elucidation ◽  
Nmr Spectra ◽  
Chemical Structure ◽  
Structure Space

Methods to automate structure elucidation that can be applied broadly across chemical structure space have the potential to greatly accelerate chemical discovery. NMR spectroscopy is the most widely used and...

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