Use of molecular docking computational tools in drug discovery
F Stanzione, I Giangreco, JC Cole - Progress in medicinal chemistry, 2021 - Elsevier
Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …
Since first being developed in the 1980s, advancements in the power of computer hardware …
A million crystal structures: The whole is greater than the sum of its parts
R Taylor, PA Wood - Chemical reviews, 2019 - ACS Publications
The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
A systematic analysis of atomic protein–ligand interactions in the PDB
RF de Freitas, M Schapira - Medchemcomm, 2017 - pubs.rsc.org
As the protein databank (PDB) recently passed the cap of 123 456 structures, it stands more
than ever as an important resource not only to analyze structural features of specific …
than ever as an important resource not only to analyze structural features of specific …
The Cambridge Structural Database in retrospect and prospect
CR Groom, FH Allen - Angewandte Chemie International …, 2014 - Wiley Online Library
Abstract The Cambridge Crystallographic Data Centre (CCDC) was established in 1965 to
record numerical, chemical and bibliographic data relating to published organic and metal …
record numerical, chemical and bibliographic data relating to published organic and metal …
New software for searching the Cambridge Structural Database and visualizing crystal structures
Two new programs have been developed for searching the Cambridge Structural Database
(CSD) and visualizing database entries: ConQuest and Mercury. The former is a new search …
(CSD) and visualizing database entries: ConQuest and Mercury. The former is a new search …
Knowledge-based scoring function to predict protein-ligand interactions
The development and validation of a new knowledge-based scoring function (DrugScore) to
describe the binding geometry of ligands in proteins is presented. It discriminates efficiently …
describe the binding geometry of ligands in proteins is presented. It discriminates efficiently …
Approaches to the description and prediction of the binding affinity of small‐molecule ligands to macromolecular receptors
The influence of a xenobiotic compound on an organism is usually summarized by the
expression biological activity. If a controlled, therapeutically relevant, and regulatory action …
expression biological activity. If a controlled, therapeutically relevant, and regulatory action …
Structure-based virtual screening: an overview
PD Lyne - Drug discovery today, 2002 - Elsevier
Enormous advances in genomics have resulted in a large increase in the number of
potential therapeutic targets that are available for investigation. This growth in potential …
potential therapeutic targets that are available for investigation. This growth in potential …
Virtual ligand screening: strategies, perspectives and limitations
G Klebe - Drug discovery today, 2006 - Elsevier
In contrast to high-throughput screening, in virtual ligand screening (VS), compounds are
selected using computer programs to predict their binding to a target receptor. A key …
selected using computer programs to predict their binding to a target receptor. A key …
Advances in the chemistry of dipyrrins and their complexes
TE Wood, A Thompson - Chemical reviews, 2007 - ACS Publications
Research in the area of dipyrrin chemistry has been traditionally pursued by research
groups intent on the synthesis of porphyrins. This is due to the historical application of …
groups intent on the synthesis of porphyrins. This is due to the historical application of …