Conformation generation: the state of the art
PCD Hawkins - Journal of chemical information and modeling, 2017 - ACS Publications
The generation of conformations for small molecules is a problem of continuing interest in
cheminformatics and computational drug discovery. This review will present an overview of …
cheminformatics and computational drug discovery. This review will present an overview of …
Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database
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 …
conformer generator. The algorithm consists of three phases: assembly of an initial 3D …
Freely available conformer generation methods: how good are they?
Conformer generation has important implications in cheminformatics, particularly in
computational drug discovery where the quality of conformer generation software may affect …
computational drug discovery where the quality of conformer generation software may affect …
Better informed distance geometry: using what we know to improve conformation generation
S Riniker, GA Landrum - Journal of chemical information and …, 2015 - ACS Publications
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 …
conformations in solution that exist in equilibrium with each other. Two main search …
Conformational sampling of bioactive molecules: a comparative study
DK Agrafiotis, AC Gibbs, F Zhu, S Izrailev… - Journal of chemical …, 2007 - ACS Publications
The necessity to generate conformations that sample the entire conformational space
accessible to a given molecule is ubiquitous in the field of computer-aided drug design …
accessible to a given molecule is ubiquitous in the field of computer-aided drug design …
Conformator: a novel method for the generation of conformer ensembles
NO Friedrich, F Flachsenberg, A Meyder… - Journal of chemical …, 2019 - ACS Publications
Computer-aided drug design methods such as docking, pharmacophore searching, 3D
database searching, and the creation of 3D-QSAR models need conformational ensembles …
database searching, and the creation of 3D-QSAR models need conformational ensembles …
Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand …
J Kirchmair, G Wolber, C Laggner… - Journal of chemical …, 2006 - ACS Publications
In continuation of our studies to evaluate the ability of various conformer generators to
produce bioactive conformations, we present the extension of our work on the analysis of …
produce bioactive conformations, we present the extension of our work on the analysis of …
ConfGen: a conformational search method for efficient generation of bioactive conformers
We describe the methodology, parametrization, and application of a conformational search
method, called ConfGen, designed to efficiently generate bioactive conformers. We define …
method, called ConfGen, designed to efficiently generate bioactive conformers. We define …
Knowledge-based conformer generation using the Cambridge structural database
Fast generation of plausible molecular conformations is central to molecular modeling. This
paper presents an approach to conformer generation that makes extensive use of the …
paper presents an approach to conformer generation that makes extensive use of the …
Analysis of conformational coverage. 2. Applications of conformational models
A Smellie, SD Kahn, SL Teig - Journal of chemical information and …, 1995 - ACS Publications
It has previously been demonstrated1 that the low-energy conformational spaces of small-to
medium-sized drug molecules can be adequately represented by a small collection of …
medium-sized drug molecules can be adequately represented by a small collection of …