Comprehensive analysis of commercial fragment libraries

2022 ◽  
Author(s):  
Julia Revillo Imbernon ◽  
Célien Jacquemard ◽  
Guillaume Bret ◽  
Gilles Marcou ◽  
Esther Kellenberger
Keyword(s):  
Drug Discovery ◽  
Comprehensive Analysis ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Fragment Libraries

Screening of fragment libraries is a valuable approach to the drug discovery process. The quality of the library is one of the keys to success, and more particularly the design...

Using Physicochemical Measurements to Influence Better Compound Design

2019 ◽  
Vol 24 (8) ◽  
pp. 791-801 ◽  
Author(s):  
Shenaz B. Bunally ◽  
Christopher N. Luscombe ◽  
Robert J. Young
Keyword(s):  
Drug Discovery ◽  
Physicochemical Properties ◽  
Predictive Models ◽  
Clinical Failure ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
The Past ◽  
Poor Outcomes ◽  
Physicochemical Measurements

During the past decade, the physicochemical quality of molecules under investigation at all stages of the drug discovery process has come under particular scrutiny. The issues associated with excessive lipophilicity and poor solubility in particular are many and varied, ranging from poor outcomes in screening campaigns to promiscuity, limited and/or poorly predictable pharmacokinetic exposure, and, ultimately, greater chances of clinical failure. In this review, contemporary methods to secure key measurements are described along with their relevance to understanding the behavior of molecules in environments pertinent to pharmacological activity. Together, the various measurements contribute to predictive models of both the physicochemical properties themselves and the outcomes they influence.

ReAction!

2009 ◽  
Author(s):  
Mark A. Griep ◽  
Marjorie L. Mikasen
Keyword(s):  
Drug Discovery ◽  
Chemical Weapons ◽  
Trial And Error ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Special Effects ◽  
Invisible Man ◽  
Feature Films ◽  
The World ◽  
Chemical Companies

ReAction! gives a scientist's and artist's response to the dark and bright sides of chemistry found in 140 films, most of them contemporary Hollywood feature films but also a few documentaries, shorts, silents, and international films. Even though there are some examples of screen chemistry between the actors and of behind-the-scenes special effects, this book is really about the chemistry when it is part of the narrative. It is about the dualities of Dr. Jekyll vs. inventor chemists, the invisible man vs. forensic chemists, chemical weapons vs. classroom chemistry, chemical companies that knowingly pollute the environment vs. altruistic research chemists trying to make the world a better place to live, and, finally, about people who choose to experiment with mind-altering drugs vs. the drug discovery process. Little did Jekyll know when he brought the Hyde formula to his lips that his personality split would provide the central metaphor that would come to describe chemistry in the movies. This book explores the two movie faces of this supposedly neutral science. Watching films with chemical eyes, Dr. Jekyll is recast as a chemist engaged in psychopharmaceutical research but who becomes addicted to his own formula. He is balanced by the often wacky inventor chemists who make their discoveries by trial-and-error.

scholarly journals Partitioning Pattern of Natural Products Based on Molecular Properties Descriptors Representing Drug-Likeness

Symmetry ◽  
2021 ◽  
Vol 13 (4) ◽  
pp. 546
Author(s):  
Miroslava Nedyalkova ◽  
Vasil Simeonov
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
De Novo ◽  
Target Prediction ◽  
Natural Compounds ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Unique Source ◽  
The Times ◽  
Partitioning Pattern

A cheminformatics procedure for a partitioning model based on 135 natural compounds including Flavonoids, Saponins, Alkaloids, Terpenes and Triterpenes with drug-like features based on a descriptors pool was developed. The knowledge about the applicability of natural products as a unique source for the development of new candidates towards deadly infectious disease is a contemporary challenge for drug discovery. We propose a partitioning scheme for unveiling drug-likeness candidates with properties that are important for a prompt and efficient drug discovery process. In the present study, the vantage point is about the matching of descriptors to build the partitioning model applied to natural compounds with diversity in structures and complexity of action towards the severe diseases, as the actual SARS-CoV-2 virus. In the times of the de novo design techniques, such tools based on a chemometric and symmetrical effect by the implied descriptors represent another noticeable sign for the power and level of the descriptors applicability in drug discovery in establishing activity and target prediction pipeline for unknown drugs properties.

Sign in / Sign up

Export Citation Format

Share Document