Pharmacology over the past 100 years has had a rich tradition of scientists with the ability to
form qualitative or semi‐quantitative relations between molecular structure and activity in …

Computational (in silico) methods have been developed and widely applied to pharmacology
hypothesis development and testing. These in silico methods include databases, …

… S 1 +…+β 2n S n where Y is a target property, a is the intercept, β's are PLS (QSAR) coefficients,
and E 1 … E n and S 1 … S … increasing Y has either: S>0 and β>0 value or S<0 and β<0 …

An international security conference explored how artificial intelligence (AI) technologies for
drug discovery could be misused for de novo design of biochemical weapons. A thought …

… K–S comparisons from the Himalayas and from Australia suggest that North China was
close to Gondwana, but our K–S inter-terrane comparisons do not support this hypothesis. …

… Today’s pressures are likely to be different in each company, depending on the target market
and available resources, although bottlenecks are common 7 . The biggest cost and most …

… of S protein also presents opportunities to inhibit attachment of SARS-CoV-2 to host cells.
S … Thus, disrupting S protein from reaching its stable fusion conformation could be a viable …

One approach to speed up drug discovery is to examine new uses for existing approved
drugs, so-called ‘drug repositioning’ or ‘drug repurposing’, which has become increasingly …

The protein product of the human ether-a-go-go gene (hERG) is a potassium channel that
when inhibited by some drugs may lead to cardiac arrhythmia. Previously, a three-…

… very poorly for the Cohen’s Kappa across all methods. The … Overall, the Cohen’s Kappa is
the most sensitive metric for … Matthews correlation and Cohen’s Kappa scores are dramatically …