Results 11 to 20 of about 3,534 (150)

Recent developments in chemoinformatics education [PDF]

Drug Discovery Today, 2001
Chemoinformatics techniques are increasingly being used to analyse the huge volumes of chemical and biological data resulting from combinatorial synthesis and high-throughput screening programmes. Scientists with both the chemical and the computing skills required to carry out such analyses are currently in very short supply, this resulting in the ...
Peter Willett
exaly   +4 more sources

Artificial intelligence-open science symbiosis in chemoinformatics

Artificial Intelligence in the Life Sciences
In chemoinformatics, artificial intelligence (AI) continues to grow a symbiosis with open science (OS). Such a close AI-OS interaction brings substantial practical benefits in research, scientific dissemination, and education, to name a few areas. The AI-
Filip Miljković, JOSÉ L Medina-Franco
exaly   +3 more sources

Discovery of novel chemical reactions by deep generative recurrent neural network

Scientific Reports, 2021
The “creativity” of Artificial Intelligence (AI) in terms of generating de novo molecular structures opened a novel paradigm in compound design, weaknesses (stability & feasibility issues of such structures) notwithstanding.
William Bort, Igor I. Baskin, Timur Gimadiev, Artem Mukanov, Ramil Nugmanov, Pavel Sidorov, Gilles Marcou, Dragos Horvath, Olga Klimchuk, Timur Madzhidov, Alexandre Varnek   +10 more
doaj   +1 more source

MORTAR: a rich client application for in silico molecule fragmentation

Journal of Cheminformatics, 2023
Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process.
Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny   +6 more
doaj   +1 more source

DSF inactivator RpfB homologous FadD upregulated in Bradyrhizobium japonicum under iron limiting conditions

Scientific Reports, 2023
Phytopathogenic bacteria Xanthomonas campestris pv. campestris (Xcc) causes black rot and other plant diseases. Xcc senses diffusible signal factor (DSF) as a quorum-sensing (QS) signal that mediates mainly iron uptake and virulence. RpfB deactivates DSF
Kunal Dutta, Sergey Shityakov, Fumito Maruyama   +2 more
doaj   +1 more source

Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics

Molecules, 2016
Chemoinformatics, due to its power in gathering information at the molecular level, has a wide array of important applications to biology, including fundamental biochemical studies and drug discovery and optimization.
Guanyu Wang
doaj   +1 more source

Chemoinformatics-based enumeration of chemical libraries: a tutorial

Journal of Cheminformatics, 2020
Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases. This paper aims to examine the fundamental concepts of library design and describe how to enumerate virtual
Fernanda I. Saldívar-González, C. Sebastian Huerta-García, José L. Medina-Franco   +2 more
doaj   +1 more source

Molecular fragments chemoinformatics [PDF]

Journal of Cheminformatics, 2010
The description of chemical structures as a collection of connected molecular fragments is a basic requirement of coarse grained simulation methods like molecular fragment dynamics. These methods use molecular fragments as their basic interacting entities ("atoms") and allow the modelling and investigation of very large chemical systems.
Kuhn Hubert, Neumann Stefan, Steinbeck Christoph, Wittekindt Carsten, Zielesny Achim   +4 more
openaire   +2 more sources

Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation

Journal of Cheminformatics, 2023
The influence of molecular fragmentation and parameter settings on a mesoscopic dissipative particle dynamics (DPD) simulation of lamellar bilayer formation for a C10E4/water mixture is studied.
Felix Bänsch, Christoph Steinbeck, Achim Zielesny   +2 more
doaj   +1 more source

Chemoinformatics and structural bioinformatics in OCaml

Journal of Cheminformatics, 2019
Background OCaml is a functional programming language with strong static types, Hindley–Milner type inference and garbage collection. In this article, we share our experience in prototyping chemoinformatics and structural bioinformatics software in OCaml.
Francois Berenger, Kam Y. J. Zhang, Yoshihiro Yamanishi   +2 more
doaj   +1 more source