May 23, 2020 · To note, I have seen in several cheminformatics projects that 2D descriptors generally perform as well as 3D descriptors in QSAR modeling, and also, 2D descriptors are …

Descriptors can be classified by the following representations: In this chapter we will ignore 3D descriptors for now. 0D molecular descriptors. Molecules can be described in a data table by …

Chemical descriptors are used to calculate and to develop methods for chemical property calculations (QSPR - quantitative structure-property relationship) or chemical activity (QSAR - …

Feb 6, 2018 · Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software …

Jul 28, 2023 · PyL3dMD facilitates the calculation of 3D molecular descriptors using MD simulations, making it a valuable tool for cheminformatics studies.

In this chapter, the main classes of theoretical molecular descriptors including 0D, 1D, 2D, 3D, and 4D-descriptors are described. The most significant progress over the last few years in …

Chemical descriptors can be one-dimensional (0D or 1D), 2D, 3D or 4D (Table 1) [17]. One-dimensional descriptors are scalars that describe aggregate information such as atom counts, …

Mordred is a comprehensive, open-source chemical descriptor calculation tool designed for use in cheminformatics, drug discovery, and materials science. It can compute a vast array of …

In chemistry or material science, they are also referred as descriptors. It can be any relevant characteristic of the molecule or material, such as: calculated properties obtained from …

Pharmacophore methods: identification of the pharmacophoric pattern common to a set of known actives and the use of this pattern in a subsequent 3D substructure search. One measure is …