Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches
The use of active pharmaceutical ingredients (APIs) and personal care products (PCPs) is
growing day by day all over the world. Thus, these materials have appeared as …
growing day by day all over the world. Thus, these materials have appeared as …
Three-dimensional pharmacophore methods in drug discovery
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 …
1998 IUPAC definition1 is as follows:“A pharmacophore is the ensemble of steric and …
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 …
Calculating partition coefficients of small molecules in octanol/water and cyclohexane/water
CC Bannan, G Calabró, DY Kyu… - Journal of chemical …, 2016 - ACS Publications
Partition coefficients describe how a solute is distributed between two immiscible solvents.
They are used in drug design as a measure of a solute's hydrophobicity and a proxy for its …
They are used in drug design as a measure of a solute's hydrophobicity and a proxy for its …
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—what can we learn from earlier …
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 …
that investigate the performance of 3D virtual screening approaches. Thereby, in particular …
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 …
Pharmacophore-based virtual screening
H Sun - Current medicinal chemistry, 2008 - ingentaconnect.com
Virtual screening (VS) is an important component of cheminformatics and molecular
modeling. An abundance of structural information, indicated by both the ever-increasing …
modeling. An abundance of structural information, indicated by both the ever-increasing …
First-principles molecular structure search with a genetic algorithm
The identification of low-energy conformers for a given molecule is a fundamental problem
in computational chemistry and cheminformatics. We assess here a conformer search that …
in computational chemistry and cheminformatics. We assess here a conformer search that …
A sobering assessment of small‐molecule force field methods for low energy conformer predictions
IY Kanal, JA Keith, GR Hutchison - International Journal of …, 2018 - Wiley Online Library
We have carried out a large scale computational investigation to assess the utility of
common small‐molecule force fields for computational screening of low energy conformers …
common small‐molecule force fields for computational screening of low energy conformers …
CAESAR: a new conformer generation algorithm based on recursive buildup and local rotational symmetry consideration
J Li, T Ehlers, J Sutter, S Varma-O'Brien… - Journal of chemical …, 2007 - ACS Publications
A highly efficient conformer search algorithm based on a divide-and-conquer and recursive
conformer build-up approach is presented in this paper. This approach is combined with …
conformer build-up approach is presented in this paper. This approach is combined with …