4.7 Review

Application of Molecular-Modeling, Scaffold-Hopping, and Bioisosteric Approaches to the Discovery of New Heterocyclic Picolinamides

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Agronomy

Impact of natural products on discovery of, and innovation in, crop protection compounds

Thomas C. Sparks et al.

Summary: Natural products (NPs) have been a significant source and inspiration for developing novel crop protection compounds, with NPs, their derivatives, and compounds inspired by NPs accounting for 17% of all crop protection compounds. The impact of NPs on the discovery of new modes of action and innovation in crop protection compounds has been consistent over the past 70 years. NPs have had the largest impact on insecticides compared to fungicides and herbicides.

PEST MANAGEMENT SCIENCE (2022)

Article Biochemistry & Molecular Biology

Discovery of florylpicoxamid, a mimic of a macrocyclic natural product

Kevin G. Meyer et al.

Summary: The creation of florylpicoxamid, a synthetic variant of UK-2A, represents a successful example of utilizing the structural elements of a natural product to design a fully synthetic crop protection active ingredient. Florylpicoxamid controls a broad spectrum of fungal diseases at low use rates and has a concise, scalable route aligned with green chemistry principles. This development demonstrates a stepwise deconstruction of a macrocyclic natural product for designing more effective crop protection solutions.

BIOORGANIC & MEDICINAL CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Validation of the Crystallography Open Database using the Crystallographic Information Framework

Antanas Vaitkus et al.

Summary: The data curation practices of the Crystallography Open Database (COD) are described in this article, with a focus on formal validation using the Crystallographic Information Framework (CIF). The cif_validate program, capable of validating CIF files against both DDL1 and DDLm dictionaries, is presented and used to process the entire COD. Validation results from over 450000 CIF files are shown to be a valuable resource in data maintenance and ontology development, along with a set of programs intended to aid in dictionary migration from DDL1 to DDLm.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2021)

Article Agronomy

Florylpicoxamid, a new picolinamide fungicide with broad spectrum activity

Chenglin Yao et al.

Summary: Florylpicoxamid exhibits potent activity against multiple plant pathogenic fungi and shows superior efficacy against the causal organism of wheat leaf blotch. It quickly partitions into plants, demonstrating good systemic and translaminar activity.

PEST MANAGEMENT SCIENCE (2021)

Article Agriculture, Multidisciplinary

Structure Simplification of Natural Products as a Lead Generation Approach in Agrochemical Discovery

Thomas C. Sparks et al.

Summary: Natural products have a long history as sources of compounds for crop protection, and have also served as models for the discovery and development of synthetic crop protection compounds. The simplification of natural product structures is key for the development of future agrochemicals focused on fungicides, herbicides, and insecticides.

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2021)

Article Chemistry, Medicinal

Assessment of Binding Affinity via Alchemical Free-Energy Calculations

Maximilian Kuhn et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

Article Biochemistry & Molecular Biology

Design, synthesis and acaricidal activities of Cyflumetofen analogues based on carbon-silicon isosteric replacement

Cong Zhou et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2020)

Article Biochemistry & Molecular Biology

Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis

Matthew P. Baumgartner et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2020)

Article Chemistry, Medicinal

Quest for Novel Chemical Entities through Incorporation of Silicon in Drug Scaffolds

Remya Ramesh et al.

JOURNAL OF MEDICINAL CHEMISTRY (2018)

Review Agronomy

Agrochemical lead optimization by scaffold hopping

Clemens Lamberth

PEST MANAGEMENT SCIENCE (2018)

Article Chemistry, Multidisciplinary

Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database

Miguel Quiros et al.

JOURNAL OF CHEMINFORMATICS (2018)

Article Chemistry, Multidisciplinary

COD::CIF::Parser: an error-correcting CIF parser for the Perl language

Andrius Merkys et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2016)

Article Chemistry, Multidisciplinary

Computing stoichiometric molecular composition from crystal structures

Saulius Grazulis et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2015)

Article Chemistry, Medicinal

Bioisosteres and Scaffold Hopping in Medicinal Chemistry

Nathan Brown

MOLECULAR INFORMATICS (2014)

Article Chemistry, Medicinal

Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design

Nicholas A. Meanwell

JOURNAL OF MEDICINAL CHEMISTRY (2011)

Editorial Material Chemistry, Medicinal

Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization

Sarah R. Langdon et al.

MOLECULAR INFORMATICS (2010)

Article Biochemistry & Molecular Biology

New ventures in the chemistry of avermectins

Thomas Pitterna et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2009)

Article Chemistry, Multidisciplinary

Crystallography Open Database - an open-access collection of crystal structures

Saulius Grazulis et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2009)

Article Chemistry, Medicinal

Lead Finder: An Approach To Improve Accuracy of Protein-Ligand Docking, Binding Energy Estimation, and Virtual Screening

Oleg V. Stroganov et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)

Article Chemistry, Medicinal

Molecular field extrema as descriptors of biological activity: Definition and validation

T Cheeseright et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)

Review Biochemistry & Molecular Biology

Bioisosterism: A useful strategy for molecular modification and drug design

LMA Lima et al.

CURRENT MEDICINAL CHEMISTRY (2005)

Review Agronomy

The strobilurin fungicides

DW Bartlett et al.

PEST MANAGEMENT SCIENCE (2002)