Advances in the Applications of Bioinformatics and Chemoinformatics

Abstract

Chemoinformatics involves integrating the principles of physical chemistry with computer-based and information science methodologies, commonly referred to as “in silico techniques”, in order to address a wide range of descriptive and prescriptive chemistry issues, including applications to biology, drug discovery, and related molecular areas. On the other hand, the incorporation of machine learning has been considered of high importance in the field of drug design, enabling the extraction of chemical data from enormous compound databases to develop drugs endowed with significant biological features. The present review discusses the field of cheminformatics and proposes the use of virtual chemical libraries in virtual screening methods to increase the probability of discovering novel hit chemicals. The virtual libraries address the need to increase the quality of the compounds as well as discover promising ones. On the other hand, various applications of bioinformatics in disease classification, diagnosis, and identification of multidrug-resistant organisms were discussed. The use of ensemble models and brute-force feature selection methodology has resulted in high accuracy rates for heart disease and COVID-19 diagnosis, along with the role of special formulations for targeting meningitis and Alzheimer’s disease. Additionally, the correlation between genomic variations and disease states such as obesity and chronic progressive external ophthalmoplegia, the investigation of the antibacterial activity of pyrazole and benzimidazole-based compounds against resistant microorganisms, and its applications in chemoinformatics for the prediction of drug properties and toxicity—all the previously mentioned—were presented in the current review.

New Pyrazolyl Thioureas Active against the Staphylococcus Genus

“…In conclusion, PTUs here reported could represent a new starting point for the development of new antibacterial pyrazole-based agents [ 35 , 36 , 37 , 38 ] able to counteract strains resistant to common antibiotics and consequently a new therapeutic approach for CF patients [ 39 , 40 , 41 ]. Additional studies will be necessary to identify the mechanism of action of this class of molecules.…”

Use of chemoinformatics and bioinformatics databases in the processes of computer-aided drug design (review)

“…Інструменти хемоінформатики та біоінформатики є взаємодоповнюючими на різних етапах процесу комп'ютерного конструювання ліків (рис. 7, адаптований за Raslan M. A. et al [36]). Ідентифікувати біологічну мішень на початковому етапі раціонального конструювання ліків можна за допомогою різних біоінформатичних інструментів, наприклад, методами геноміки та протеоміки.…”

Bio-Chemoinformatics-Driven Analysis of nsp7 and nsp8 Mutations and Their Effects on Viral Replication Protein Complex Stability

“…Bio-chemoinformatics tools use computational tools that combine bioinformatics and chemoinformatics [ 22 ]. This includes techniques in bioinformatics such as sequence assembly and multiple sequence alignment [ 23 ] and genomics and proteomics annotation [ 24 ], whereas chemoinformatics includes in silico methods such as mutation analysis and protein stability analysis [ 25 , 26 ]. Using these computational tools, researchers can gain insights and pivotal knowledge to understand and explain various biological phenomena on a global scale.…”