Drug Design and Develpment by Chemical Tools

*Cheminformatics and Its Applications*

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**Chapter 7**

*Azhar Rasul*

**1. Introduction**

Applications

functionality or therapeutic effects [1].

silico ADMET profiling [9].

of CPP-based therapeutics.

Prologue: Cheminformatics and Its

Cheminformatics is a field of information technology that uses informational and computational techniques to provide a deeper understanding and solutions of problems of chemistry. Cheminformatics strategies originally emerged as vehicle in drug discovery where large libraries of compounds are evaluated for specific

Drug discovery is a highly systematic multistep procedure for the identification of new medicines [2]. Chemical toolsets including chemical probes, RNAi, and chemoproteomics have helped scientists to identify and validate novel druggable targets for therapeutic interventions [3–6]. Target validation is of pivotal importance in determining the suitability of a new target for further clinical evaluation. Following the process of target validation, hit identification and lead discovery process involves establishment of high throughput screening (HTS) systems as well as development of chemical tool compound libraries [2]. The next critical phase of the drug discovery process is pharmacokinetics and pharmacodynamic profiling of lead compounds [7] and investigation of Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties [8]. Various critical steps in drug discovery involve the applications of cheminformatics such as compound selection, virtual library generation, in silico-based screening, HTS, HTS data mining, and in

In addition, cheminformatics have also helped the scientists to develop and optimize delivery of molecules to intracellular targets for therapeutic implications

Conjugation of therapeutic entities with peptide delivery molecules, especially cell-penetrating peptides (CPPs), has the potential to increase the therapeutic efficacy by enhancing the ability of therapeutics to reach specific intracellular targets [11]. Preclinical evaluations of CPP-mediated therapeutics have shown promising results in disease models that also prompted clinical trials in some cases. These outcomes have, thus, opened new perspectives for CPPs in the development of well-tolerated and specifically targeted human therapies [12]. Thus, insights into current approaches and potential of CPP-based drug delivery systems are presented for greater understanding of readers about powerful promises and clinical efficacy

**Cheminformatics and its applications** presents the applications of two fields, chemical biology and bioinformatics, in drug discovery, thus, providing comprehensive description of modern technologies such as structure-based drug design, molecular docking, high throughput screening, and pharmaceutical profiling, which are all critical steps for the development of successful marketable drugs. With the invention of advanced and modern techniques in bioinformatics, the process of drug discovery has become faster and economical. Bioinformatics-based

[10], thus, provided solutions for various unmet medical needs.
