The surface site interaction point approach to non-covalent interactions
MC Storer, CA Hunter - Chemical Society Reviews, 2022 - pubs.rsc.org
The functional properties of molecular systems are generally determined by the sum of many
weak non-covalent interactions, and therefore methods for predicting the relative …
weak non-covalent interactions, and therefore methods for predicting the relative …
Mechanochemistry: A green approach in the preparation of pharmaceutical cocrystals
M Solares-Briones, G Coyote-Dotor, JC Páez-Franco… - Pharmaceutics, 2021 - mdpi.com
Mechanochemistry is considered an alternative attractive greener approach to prepare
diverse molecular compounds and has become an important synthetic tool in different fields …
diverse molecular compounds and has become an important synthetic tool in different fields …
Emerging landscape of computational modeling in pharmaceutical development
YA Abramov, G Sun, Q Zeng - Journal of Chemical Information …, 2022 - ACS Publications
Computational chemistry applications have become an integral part of the drug discovery
workflow over the past 35 years. However, computational modeling in support of drug …
workflow over the past 35 years. However, computational modeling in support of drug …
Virtual cocrystal screening methods as tools to understand the formation of pharmaceutical cocrystals—a case study of linezolid, a wide-range antibacterial drug
Experimental mechanochemical screening of cocrystals with linezolid (LIN) resulted in the
formation of six new crystal phases, including three neat cocrystals and three cocrystal …
formation of six new crystal phases, including three neat cocrystals and three cocrystal …
Virtual Screening, Structural Analysis, and Formation Thermodynamics of Carbamazepine Cocrystals
In this study, the existing set of carbamazepine (CBZ) cocrystals was extended through the
successful combination of the drug with the positional isomers of acetamidobenzoic acid …
successful combination of the drug with the positional isomers of acetamidobenzoic acid …
Cocrystal virtual screening based on the XGBoost machine learning model
D Yang, L Wang, P Yuan, Q An, B Su, M Yu… - Chinese Chemical …, 2023 - Elsevier
Co-crystal formation can improve the physicochemical properties of a compound, thus
enhancing its druggability. Therefore, artificial intelligence-based co-crystal virtual screening …
enhancing its druggability. Therefore, artificial intelligence-based co-crystal virtual screening …
Co-crystal nanoarchitectonics as an emerging strategy in attenuating cancer: Fundamentals and applications
Cancer ranks as the second foremost cause of death in various corners of the globe. The
clinical uses of assorted anticancer therapeutics have been limited owing to the poor …
clinical uses of assorted anticancer therapeutics have been limited owing to the poor …
In-silico methods of cocrystal screening: A review on tools for rational design of pharmaceutical cocrystals
Pharmaceutical cocrystals represent a distinctive class of crystal engineered
multicomponent systems consisting an API and a crystal former non-covalently linked …
multicomponent systems consisting an API and a crystal former non-covalently linked …
Melting points of one-and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems
G Perlovich - Acta Crystallographica Section B: Structural Science …, 2020 - journals.iucr.org
Based on the review of the literature results the database of the fusion temperatures of two-
component molecular crystals (1947 co-crystals) and individual components thereof was …
component molecular crystals (1947 co-crystals) and individual components thereof was …
Bioavailability-Enhancing Cocrystals: Screening, In Vivo Predictive Dissolution, and Supersaturation Maintenance
D Chen, W Huang, Q Zhang, Z Zhang… - Crystal Growth & …, 2022 - ACS Publications
Cocrystal engineering for bioavailability enhancement is still a serendipitous process, which
requires systematic solution crystallization, in vivo predictive dissolution, and …
requires systematic solution crystallization, in vivo predictive dissolution, and …