… and disadvantages of in silico methods with respect to in vitro and in vivo methods for
pharmacology research. Our conclusion is that the in silico pharmacology paradigm is ongoing …

… The first part of this review has briefly described the development of in silico pharmacology
through the development of methods including databases, quantitative structure–activity …

… In this context, in silico computational therapeutics (or in silico pharmacology) are providing
… In silico pharmacology would never be able to entirely replace experimental approaches in …

Over the past decade, molecular dynamics (MD) simulations have become particularly
powerful to rationalize drug insertion and partitioning in lipid bilayers. MD simulations efficiently …

… “The combination of chemistry and biology with informatics has led to advances in silico
pharmacology,” he says. “In silico methods can now simulate practically every aspect of drug …

… The term in silico pharmacology can be defined as the study of drugs by computational …
The infancy of in silico pharmacology can be traced back to the early 1960s when correlations …

… Although not the primary topic of this review, it is important to recognize the similar field
known as in silico pharmacology. This field involves the use of computer-assisted (computational…

… , the present findings suggest that ligand-based approaches to protein family profiling appear
as a promising means toward the establishment of novel tools for in silico pharmacology. …

Data in the biological, chemical, and clinical domains are accumulating at ever‐increasing
rates and have the potential to accelerate and inform drug development in new ways. …

It has been a primary focus over the last 50 years to develop computational approaches for
predicting the various pharmacodynamic (PD) and pharmacokinetic (PK) characteristics that …