Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
ADMET (absorption, distribution, metabolism, excretion, and toxicity) describes a drug molecule's pharmacokinetics and pharmacodynamics properties. ADMET profile of a bioactive compound can impact its efficacy and safety. Moreover, efficacy and safet...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
Development of computer-aided de novo design methods to discover novel compounds in a speedy manner to treat human diseases has been of interest to drug discovery scientists for the past three decades. In the beginning, the efforts were mostly concen...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
Computational methods play an increasingly important role in drug discovery. Structure-based drug design (SBDD), in particular, includes techniques that take into account the structure of the macromolecular target to predict compounds that are likely...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
Quantitative structure-activity relationship (QSAR) models are routinely applied computational tools in the drug discovery process. QSAR models are regression or classification models that predict the biological activities of molecules based on the f...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
Artificial intelligence (AI) tools find increasing application in drug discovery supporting every stage of the Design-Make-Test-Analyse (DMTA) cycle. The main focus of this chapter is the application in molecular generation with the aid of deep neura...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
Machine Learning (ML) and Deep Learning (DL) are two subclasses of Artificial Intelligence (AI), that, in this day and age of big data provides significant opportunities to pharmaceutical discovery research and development by translating data to info...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
The development of vaccines for the treatment of COVID-19 is paving the way for new hope. Despite this, the risk of the virus mutating into a vaccine-resistant variant still persists. As a result, the demand of efficacious drugs to treat COVID-19 is ...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
The well-known concept of quantitative structure-activity relationships (QSAR) has been gaining significant interest in the recent years. Data, descriptors, and algorithms are the main pillars to build useful models that support more efficient drug d...
Physiological research
Dec 30, 2021
Development of a new dug is a very lengthy and highly expensive process since only preclinical, pharmacokinetic, pharmacodynamic and toxicological studies include a multiple of in silico, in vitro, in vivo experimentations that traditionally last sev...
Briefings in bioinformatics
Nov 5, 2021
Therapeutic peptides are important for understanding the correlation between peptides and their therapeutic diagnostic potential. The therapeutic peptides can be further divided into different types based on therapeutic function sharing different cha...