Pharmacophore approaches have become one of the major tools in drug discovery after the
past century's development. Various ligand-based and structure-based methods have been …

Within the last few years a considerable amount of evaluative studies has been published
that investigate the performance of 3D virtual screening approaches. Thereby, in particular …

Molecular conformer generation is a fundamental task in computational chemistry. Several
machine learning approaches have been developed, but none have outperformed state-of …

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 …

Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based
conformer generator. The algorithm consists of three phases: assembly of an initial 3D …

We recently published a high quality validation set for testing conformer generators,
consisting of structures from both the PDB and the CSD (Hawkins, PCD et al. J. Chem. Inf …

We describe the methodology, parametrization, and application of a conformational search
method, called ConfGen, designed to efficiently generate bioactive conformers. We define …

Computational conformational sampling underpins many aspects of small molecule
modeling and design in pharmaceutical work. This work examined in detail the widely …

The interaction of a small molecule with a protein target depends on its ability to adopt a
three-dimensional structure that is complementary. Therefore, complete and rapid prediction …

Biological effects of small molecules in an organism result from favorable interactions
between the molecules and their target proteins. These interactions depend on chemical …