Related Experiment Video
Updated: Jul 18, 2026

A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA
Published on: October 1, 2017
MolAlign: an algorithm for aligning multiple small molecules
1Cascade Scientific, Vancouver, B.C., V6L 1M3, Canada. Slchan.BC@gmail.com.
Abstract:
In small molecule drug discovery projects, the receptor structure is not always available. In such cases it is enormously useful to be able to align known ligands in the way they bind in the receptor. Here we shall present an algorithm for the alignment of multiple small molecule ligands. This algorithm takes pre-generated conformers as input, and proposes aligned assemblies of the ligands. The algorithm consists of two stages: the first stage is to perform alignments for each pair of ligands, the second stage makes use of the results from the first stage to build up multiple ligand alignment assemblies using a novel iterative procedure. The scoring functions are improved versions of the one mentioned in our previous work. We have compared our results with some recent publications. While an exact comparison is impossible, it is clear that our algorithm is fast and produces very competitive results.
More Related Videos
09:45Large-area Scanning Probe Nanolithography Facilitated by Automated Alignment and Its Application to Substrate Fabrication for Cell Culture Studies
Published on: June 12, 2018
09:30Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
Published on: July 19, 2024
Related Concept Videos
Expressing Solution Concentration
Concentrations may be quantitatively assessed using a wide variety of measurement units, each convenient for particular applications. Molarity (M) is a useful concentration unit for many applications in chemistry.
Freezing Point Depression and Boiling Point Elevation
The boiling point of a liquid is the temperature at which its vapor pressure is equal to ambient atmospheric pressure. Since the vapor pressure of a solution is lowered due to the presence of nonvolatile solutes, it stands to reason that the solution’s boiling point will subsequently be increased. Vapor pressure increases with temperature, and so a solution will require a higher temperature than will pure solvent to achieve any given vapor pressure, including one...
Molecules with Multiple Chiral Centers
Determination of Molar Masses of Polymers I
Determination of Molar Masses of Polymers II