Abstract Structure‐based ligand design in medicinal chemistry and crop protection relies on
the identification and quantification of weak noncovalent interactions and understanding the …

Structure-based design has emerged as a new tool in medicinal chemistry. A prerequisite for
this new approach is an understanding of the principles of molecular recognition in protein …

Although fluorination of pharmacologically active compounds has long been a common
strategy to increase their metabolic stability and membrane permeation, the functionality of …

Steroids are found in all eucaryotic organisms and display a great variety of different
biological functions. 1 The most frequent steroid is the highly lipophilic cholesterol (1, Figure …

Introduction There continues to be an exponential rise in the number of small molecule
drugs that contain either a fluorine atom or a fluorinated fragment. While the unique …

The modulation of pharmacokinetic properties by fluorine substitution has become a well-
established strategy for lead optimization [1] and has resulted in a large number (ca. 150) of …

Organic fluorine is rarely found in nature, as evidenced by the small number of known
fluorinated natural products. In contrast, it is abundant in synthetic materials as documented …

The binding of sulfonamide inhibitors to human thrombin is examined to evaluate the
viability of calculating free energies of binding, Δ G b, utilizing Monte Carlo (MC) statistical …

Strukturbasiertes Ligandendesign in der medizinischen Chemie und im Pflanzenschutz
beruht auf der Identifizierung und Quantifizierung von schwachen, nichtkovalenten …

The proper filling of apolar pockets at enzyme active sites is central for increasing binding
activity and selectivity of hits and leads in medicinal chemistry. In our structure-based design …