ALADDIN is a computer program for the design or recognition of compounds that meet
geometric, steric, and substructural criteria. ALADDIN searches a database of three …

A number of examples have recently been reported of the successful application of structure-
based drug design to the discovery of compounds with the potential to become useful …

We introduce PHASE, a highly flexible system for common pharmacophore identification
and assessment, 3D QSAR model development, and 3D database creation and searching …

A method is presented for flexibly aligning small molecules. The method accepts a collection
of small molecules with 3D coordinates as input and computes a collection of alignments …

The concept of drug-likeness helps to optimise pharmacokinetic and pharmaceutical
properties, for example, solubility, chemical stability, bioavailability and distribution profile. A …

Conspectus Computational methods for docking small molecules to proteins are prominent
in drug discovery. There are hundreds, if not thousands, of documented examples and …

The great advances in biochemistry and molecular biology, the development of physical
organic chemistry, and the availability of large computers are creating opportunities for …

Pharmacophore discovery is one of the major elements of molecular modeling in the
absence of X-ray structural data. While pharmacophores initially made their debut as a …

We describe a computational method, plane of best fit (PBF), to quantify and characterize the
3D character of molecules. This method is rapid and amenable to analysis of large diverse …

Introduction: Lipinski's 1997 publication of the 'Rule of 5'(Ro5) was one of the most
influential recent medicinal chemistry publications. In the almost 15 years since the …