The objective of this study was to obtain the indicators of physicochemical parameters and structurally active sites to design new chemical entities with desirable pharmacokinetic profiles by investigating the process by which machine learning predic...
International journal of molecular sciences
Apr 23, 2021
Drug discovery is a cost and time-intensive process that is often assisted by computational methods, such as virtual screening, to speed up and guide the design of new compounds. For many years, machine learning methods have been successfully applied...
Interdisciplinary sciences, computational life sciences
Apr 22, 2021
The recent COVID-19 pandemic, which broke at the end of the year 2019 in Wuhan, China, has infected more than 98.52 million people by today (January 23, 2021) with over 2.11 million deaths across the globe. To combat the growing pandemic on urgent ba...
Drug designing and development is an important area of research for pharmaceutical companies and chemical scientists. However, low efficacy, off-target delivery, time consumption, and high cost impose a hurdle and challenges that impact drug design a...
Journal of chemical information and modeling
Apr 12, 2021
A main challenge in the enumeration of small-molecule chemical spaces for drug design is to quickly and accurately differentiate between possible and impossible molecules. Current approaches for screening enumerated molecules (e.g., 2D heuristics and...
: Artificial intelligence (AI) has inspired computer-aided drug discovery. The widespread adoption of machine learning, in particular deep learning, in multiple scientific disciplines, and the advances in computing hardware and software, among other ...
Computational and mathematical methods in medicine
Apr 1, 2021
A key enzyme in human immunodeficiency virus type 1 (HIV-1) life cycle, integrase (IN) aids the integration of viral DNA into the host DNA, which has become an ideal target for the development of anti-HIV drugs. A total of 1785 potential HIV-1 IN inh...
Journal of computer-aided molecular design
Mar 19, 2021
An activity cliff (AC) is formed by a pair of structurally similar compounds with a large difference in potency. Accordingly, ACs reveal structure-activity relationship (SAR) discontinuity and provide SAR information for compound optimization. Herein...
INTRODUCTION: Artificial intelligence (AI) has seen a massive resurgence in recent years with wide successes in computer vision, natural language processing, and games. The similar creation of robust and accurate AI models for ADME/Tox endpoint and a...
Journal of chemical information and modeling
Mar 15, 2021
Toxicity analysis is a major challenge in drug design and discovery. Recently significant progress has been made through machine learning due to its accuracy, efficiency, and lower cost. US Toxicology in the 21st Century (Tox21) screened a large libr...