The case for a common software library and a set of enumerated benchmark problems in computer-aided molecular design

Current Opinion in Chemical Engineering ◽

10.1016/j.coche.2021.100724 ◽

2022 ◽

Vol 35 ◽

pp. 100724

Author(s):

Nick D Austin

Keyword(s):

Molecular Design ◽

Benchmark Problems ◽

Software Library ◽

Computer Aided

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Optimal Design of Novel Precursors Materials for the Atomic Layer Deposition using Computer-Aided Molecular Design

Chemical Engineering Science ◽

10.1016/j.ces.2020.116416 ◽

2021 ◽

pp. 116416

Author(s):

Mina Shahmohammadi ◽

Rajib Mukherjee ◽

Christos G. Takoudis ◽

Urmila M. Diwekar

Keyword(s):

Optimal Design ◽

Atomic Layer Deposition ◽

Molecular Design ◽

Atomic Layer ◽

Layer Deposition ◽

Computer Aided

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Homogenous multi-agent optimization for process systems engineering problems with a case study of computer aided molecular design

Chemical Engineering Science ◽

10.1016/j.ces.2016.05.026 ◽

2017 ◽

Vol 159 ◽

pp. 194-206 ◽

Cited By ~ 10

Author(s):

Berhane H. Gebreslassie ◽

Urmila M. Diwekar

Keyword(s):

Systems Engineering ◽

Molecular Design ◽

Process Systems Engineering ◽

Process Systems ◽

Computer Aided ◽

Engineering Problems ◽

Multi Agent

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Genetic Algorithms in Computer-Aided Molecular Design

Genetic Algorithms in Molecular Modeling ◽

10.1016/b978-012213810-2/50002-5 ◽

1996 ◽

pp. 1-34 ◽

Cited By ~ 9

Author(s):

J. Devillers

Keyword(s):

Genetic Algorithms ◽

Molecular Design ◽

Computer Aided

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Managing Uncertainty on the Integration of Safety and Health Indexes in Computer-Aided Molecular Design

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.7b00768 ◽

2017 ◽

Vol 56 (37) ◽

pp. 10413-10427 ◽

Cited By ~ 4

Author(s):

Joon Yoon Ten ◽

Lik Yin Ng ◽

Mimi H. Hassim ◽

Denny K. S. Ng ◽

Nishanth G. Chemmangattuvalappil

Keyword(s):

Molecular Design ◽

Safety And Health ◽

Computer Aided

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Biodiesel Process Design through a Computer Aided Molecular Design Approach

Design for Energy and the Environment ◽

10.1201/9781439809136-96 ◽

2009 ◽

pp. 1005-1012

Keyword(s):

Process Design ◽

Molecular Design ◽

Design Approach ◽

Computer Aided

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Computer-Aided Molecular Design

Handbook of Chemoinformatics Algorithms - Chapman & Hall/CRC Mathematical & Computational Biology ◽

10.1201/9781420082999-c10 ◽

2010 ◽

pp. 295-315 ◽

Cited By ~ 1

Author(s):

Diana Roe

Keyword(s):

Molecular Design ◽

Computer Aided

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Computer-aided molecular design of new potential inhibitors of protein kinases using of 4-methyl-benzoic acid as a linker

SDRP Journal of Computational Chemistry & Molecular Modelling ◽

10.25177/jccmm.3.2.ra.577 ◽

2019 ◽

Vol 3 (2) ◽

pp. 285-293

Author(s):

Aliaksandr V. Faryna ◽

Еlena N. Kalinichenko

Keyword(s):

Benzoic Acid ◽

Protein Kinases ◽

Molecular Design ◽

Computer Aided ◽

Potential Inhibitors

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Computer-Aided Molecular Design of Hydrogen Bond Equivalents of Nucleobases: Theoretical Study of Substituent Effects on the Hydrogen Bond Energies of Nucleobase Pairs

European Journal of Organic Chemistry ◽

10.1002/ejoc.200300015 ◽

2003 ◽

Vol 2003 (14) ◽

pp. 2577-2584 ◽

Cited By ~ 9

Author(s):

Shun-ichi Kawahara ◽

Tadafumi Uchimaru

Keyword(s):

Hydrogen Bond ◽

Theoretical Study ◽

Molecular Design ◽

Substituent Effects ◽

Bond Energies ◽

Computer Aided ◽

Hydrogen Bond Energies

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Insight into the Key Structural Features of Potent Enoyl Acyl Carrier Protein Reductase Inhibitors Based on Computer Aided Molecular Design

Drug Development - A Case Study Based Insight into Modern Strategies ◽

10.5772/27931 ◽

2011 ◽

Author(s):

Auradee Punkvang ◽

Pharit Kamsri ◽

Kodchakon Kun-asa ◽

Patchreenart Saparpakorn ◽

Supa Hannongbua ◽

...

Keyword(s):

Molecular Design ◽

Acyl Carrier Protein ◽

Structural Features ◽

Carrier Protein ◽

Reductase Inhibitors ◽

Computer Aided ◽

Insight Into

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Computer-Aided Molecular Design of Double-Salt Ionic Liquid Solvents for Extractive Distillation with the COSMO-SAC and Genetic Algorithm

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.1c03545 ◽

2021 ◽

Author(s):

Shuang Xu ◽

Xianbao Cui ◽

Yaxin Xing ◽

Jiahao Di ◽

Xuemei Zhang ◽

...

Keyword(s):

Genetic Algorithm ◽

Ionic Liquid ◽

Molecular Design ◽

Extractive Distillation ◽

Double Salt ◽

Computer Aided

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