A million crystal structures: The whole is greater than the sum of its parts
The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
Interpretation of quantitative structure–activity relationship models: past, present, and future
P Polishchuk - Journal of Chemical Information and Modeling, 2017 - ACS Publications
This paper is an overview of the most significant and impactful interpretation approaches of
quantitative structure–activity relationship (QSAR) models, their development, and …
quantitative structure–activity relationship (QSAR) models, their development, and …
Discovering relationships between OSDAs and zeolites through data mining and generative neural networks
Organic structure directing agents (OSDAs) play a crucial role in the synthesis of micro-and
mesoporous materials especially in the case of zeolites. Despite the wide use of OSDAs …
mesoporous materials especially in the case of zeolites. Despite the wide use of OSDAs …
[HTML][HTML] An ecosystem for digital reticular chemistry
The vastness of the materials design space makes it impractical to explore using traditional
brute-force methods, particularly in reticular chemistry. However, machine learning has …
brute-force methods, particularly in reticular chemistry. However, machine learning has …
[PDF][PDF] Rigidity and flexibility of pyrazole, s-triazole, and v-triazole derivative of chloroquine as potential therapeutic against COVID-19
We [1, 2] and others [3- 5] have been interested in designing and making new molecules
that have biological activities, medicinal uses, coordination behaviors [6- 8] and studying …
that have biological activities, medicinal uses, coordination behaviors [6- 8] and studying …
Flexibility in early drug discovery: focus on the beyond-Rule-of-5 chemical space
Highlights•NRot and Φ are flexibility indexes suitable for early drug discovery metrics.•In the
bRo5 chemical space NRot and Φ are not interchangeable.•In the presence of macrocycles …
bRo5 chemical space NRot and Φ are not interchangeable.•In the presence of macrocycles …
A high throughput molecular screening for organic electronics via machine learning: present status and perspective
A Saeki, K Kranthiraja - Japanese Journal of Applied Physics, 2020 - iopscience.iop.org
Organic electronics such as organic field-effect transistors (OFET), organic light-emitting
diodes (OLED), and organic photovoltaics (OPV) have flourished over the last three …
diodes (OLED), and organic photovoltaics (OPV) have flourished over the last three …
Recent advances in co-processed APIs and proposals for enabling commercialization of these transformative technologies
L Schenck, D Erdemir, L Saunders Gorka… - Molecular …, 2020 - ACS Publications
Optimized physical properties (eg, bulk, surface/interfacial, and mechanical properties) of
active pharmaceutical ingredients (APIs) are key to the successful integration of drug …
active pharmaceutical ingredients (APIs) are key to the successful integration of drug …
The hapten rigidity improves antibody performances in immunoassay for rifamycins: Immunovalidation and molecular mechanism
Y Zhang, W Wu, Q Li, P Zhou, K Wen, J Shen… - Journal of Hazardous …, 2024 - Elsevier
The immunogenicity of haptens determines the performance of the resultant antibody for
small molecules. Rigidity is one of the basic physicochemical properties of haptens …
small molecules. Rigidity is one of the basic physicochemical properties of haptens …
[HTML][HTML] Novel pyran-linked phthalazinone-pyrazole hybrids: synthesis, cytotoxicity evaluation, molecular modeling, and descriptor studies
A series of novel pyran-linked phthalazinone-pyrazole hybrids were designed and
synthesized by a facile one-pot three-component reaction employing substituted …
synthesized by a facile one-pot three-component reaction employing substituted …