The pharmacological properties of small organic molecules depend on their three-
dimensional (3D) structure. That includes physico-chemical properties (eg solubility …

Molecular databases are routinely screened for compounds that most closely resemble a
molecule of known biological activity to provide novel drug leads. It is widely believed that …

In the absence of a 3D structure of the target biomolecule, to propose the 3D requirements
for a small molecule to exhibit a particular bioactivity, one must supply both a bioactive …

In this chapter we review the use of 3-D pharmacophores in drug discovery. Recent
advances are highlighted, including the application of pharmacophore descriptors …

Since the publication of the first edition, the field has changed dramatically. Scientists can
now explicitly consider 3D features in quantitative structure-activity relationship (QSAR) …

The present handbook on drug design builds on the German version first written by Hans-
Joachim Böhm, Hugo Kubinyi, and me in 1996. After 12 years of success on the market, the …

Several 3D approaches discussed in this volume describe methods for the analysis and
quantitative description of chemical similarity. The underlying concept is that chemical …

The term pharmacophore has been used in medicinal chemistry for many years. The official
1998 IUPAC definition1 is as follows:“A pharmacophore is the ensemble of steric and …

Small organic molecules are often flexible, ie, they can adopt a variety of low-energy
conformations in solution that exist in equilibrium with each other. Two main search …

Finding novel leads from which to design drug molecules has traditionally been a matter of
screening and serendipity. We present a method for finding a wide assortment of chemical …