Methane Dynamics in Peat: Importance of Shallow Peats and a Novel Reduced-Complexity Approach for Modeling Ebullition

2013 ◽  
pp. 173-185 ◽  
Author(s):  
T. J. Coulthard ◽  
A. J. Baird ◽  
J. Ramirez ◽  
J. M. Waddington
Keyword(s):  
Reduced Complexity ◽  
Methane Dynamics

Multipath parameters estimation with a reduced complexity unitary-SAGE algorithm

2003 ◽  
Vol 14 (6) ◽  
pp. 515-528 ◽  
Author(s):  
Chor Min Tan ◽  
Mark A. Beach ◽  
Andrew Nix
Keyword(s):  
Parameters Estimation ◽  
Reduced Complexity

Medicinal Chemistry Database GDBMedChem

2019 ◽  
Author(s):  
Mahendra Awale ◽  
Finton Sirockin ◽  
Nikolaus Stiefl ◽  
Jean-Louis Reymond
Keyword(s):  
Small Molecules ◽  
Natural Product ◽  
Medicinal Chemistry ◽  
3D Visualization ◽  
Molecular Size ◽  
Similarity Searching ◽  
Complex Molecules ◽  
Synthetic Accessibility ◽  
Simple Chemical ◽  
Reduced Complexity

<div>The generated database GDB17 enumerates 166.4 billion possible molecules up to 17 atoms of C, N, O, S and halogens following simple chemical stability and synthetic feasibility rules, however medicinal chemistry criteria are not taken into account. Here we applied rules inspired by medicinal chemistry to exclude problematic functional groups and complex molecules from GDB17, and sampled the resulting subset evenly across molecular size, stereochemistry and polarity to form GDBMedChem as a compact collection of 10 million small molecules.</div><div><br></div><div>This collection has reduced complexity and better synthetic accessibility than the entire GDB17 but retains higher sp 3 - carbon fraction and natural product likeness scores compared to known drugs. GDBMedChem molecules are more diverse and very different from known molecules in terms of substructures and represent an unprecedented source of diversity for drug design. GDBMedChem is available for 3D-visualization, similarity searching and for download at http://gdb.unibe.ch.</div>

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