Cocrystal design by network-based link prediction

Cocrystals are predicted using a network of coformers extracted from the CSD.

Chemistry Materials Science Computer Science

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Cocrystal design by network-based link prediction

Semantic Scholar · Chemistry · 2019

Abstract

Cocrystals are predicted using a network of coformers extracted from the CSD.

Source of record · Semantic Scholar

References (51)

01Cocrystals in the Cambridge Structural Database: a network approach.J. Devogelaer, H. Meekes, E. Vlieg et al.2019 · Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials · 19 citations

02Pharmaceutical cocrystals: from serendipity to design to application.O. Kavanagh, D. Croker, G. Walker et al.2019 · Drug Discovery Today · 274 citations

03Creating Cocrystals: A Review of Pharmaceutical Cocrystal Preparation Routes and ApplicationsM. Karimi-Jafari, L. Padrela, G. Walker et al.2018 · Crystal Growth & Design · 553 citations

04Enabling Enantiopurity: Combining Racemization and Dual-Drug Co-crystal ResolutionBram Harmsen, T. Leyssens2018 · 28 citations

05The market of chiral drugs: Chiral switches versus de novo enantiomerically pure compoundsA. Calcaterra, I. D'Acquarica2018 · Journal of Pharmaceutical and Biomedical Analysis · 378 citations

06Dual-Drug Chiral Resolution: Enantiospecific Cocrystallization of (S)-Ibuprofen Using LevetiracetamBram Harmsen, T. Leyssens2018 · 45 citations

07Evaluating the Energetic Driving Force for Cocrystal FormationChristopher R. Taylor, G. Day2017 · Crystal Growth & Design · 157 citations

08Will they co-crystallize?Jerome G. P. Wicker, L. Crowley, Oliver Robshaw et al.2017 · 51 citations

09Pharmaceutical cocrystals, salts and multicomponent systems; intermolecular interactions and property based design☆D. J. Berry, J. Steed2017 · Advanced Drug Delivery Reviews · 341 citations

10Use of Programmed Damped Temperature Cycles for the Deracemization of a Racemic Suspension of a Conglomerate Forming SystemKittisak Suwannasang, A. Flood, Céline Rougeot et al.2017 · 45 citations

11Solvates, Salts, and Cocrystals: A Proposal for a Feasible Classification SystemE. Grothe, H. Meekes, E. Vlieg et al.2016 · 216 citations

12Cocrystals to facilitate delivery of poorly soluble compounds beyond-rule-of-5G. Kuminek, Fengjuan Cao, Alanny Bahia de Oliveira da Rocha et al.2016 · Advanced Drug Delivery Reviews · 209 citations

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