This review seeks to provide a timely survey of the scope and limitations of cheminformatics
methods in natural product‐based drug discovery. Following an overview of data resources …

We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

Upon the ever-increasing number of publicly available experimentally determined and
predicted protein and nucleic acid structures, the demand for easy-to-use tools to investigate …

The application of traditional medicine by humans for the treatment of ailments as well as
improving the quality of life far outdates recorded history. To date, a significant percentage of …

The conformer generator ETKDG is a stochastic search method that utilizes distance
geometry together with knowledge derived from experimental crystal structures. It has been …

Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

Autonomous reaction network exploration algorithms offer a systematic approach to explore
mechanisms of complex chemical processes. However, the resulting reaction networks are …

In this work, we introduce TorsiFlex, a user-friendly software written in Python 3 and
designed to find all the torsional conformers of flexible acyclic molecules in an automatic …

Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for
cheminformatics and across a wide range of molecular modeling. Consequently, developing …

Cyclic peptides are a promising class of compounds for next-generation antibiotics as they
may provide new ways of limiting antibiotic resistance development. Although their cyclic …