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 …

This paper is an overview of the most significant and impactful interpretation approaches of
quantitative structure–activity relationship (QSAR) models, their development, and …

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 …

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 …

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 …

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 …

Organic electronics such as organic field-effect transistors (OFET), organic light-emitting
diodes (OLED), and organic photovoltaics (OPV) have flourished over the last three …

Optimized physical properties (eg, bulk, surface/interfacial, and mechanical properties) of
active pharmaceutical ingredients (APIs) are key to the successful integration of drug …

A series of novel pyran-linked phthalazinone-pyrazole hybrids were designed and
synthesized by a facile one-pot three-component reaction employing substituted …

A computational investigation of the potential source of kinetic hindrance for the late
appearance of pharmaceutically relevant stable forms of ritonavir, rotigotine, ranitidine …