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Design of new drug compounds with target properties is a key area of research in generative modeling. We present a small drug molecule design pipeline based on graph-generative models and a comparison study of two state-of-the-art graph…

机器学习 · 计算机科学 2021-02-10 Logan Ward , Jenna A. Bilbrey , Sutanay Choudhury , Neeraj Kumar , Ganesh Sivaraman

The novel coronavirus (2019-nCoV) has been declared to be a new international health emergence and no specific drug has been yet identified. Several methods are currently being evaluated such as protease and glycosylated spike (S) protein…

定量方法 · 定量生物学 2020-04-14 Nicolò Savioli

The 2019 novel coronavirus (SARS-CoV-2) pandemic has resulted in more than a million deaths, high morbidities, and economic distress worldwide. There is an urgent need to identify medications that would treat and prevent novel diseases like…

机器学习 · 计算机科学 2020-12-04 Siddhant Doshi , Sundeep Prabhakar Chepuri

The COVID-19 pandemic has resulted in more than 30.35 million infections and 9, 50, 625 deaths in 212 countries over the last few months. Different drug intervention acting at multiple stages of pathogenesis of COVID-19 can substantially…

Drug development is time-consuming and expensive. Repurposing existing drugs for new therapies is an attractive solution that accelerates drug development at reduced experimental costs, specifically for Coronavirus Disease 2019 (COVID-19),…

生物大分子 · 定量生物学 2022-02-11 Xiaoqin Pan , Xuan Lin , Dongsheng Cao , Xiangxiang Zeng , Philip S. Yu , Lifang He , Ruth Nussinov , Feixiong Cheng

The novel coronavirus disease, named COVID-19, emerged in China in December 2019, and has rapidly spread around the world. It is clearly urgent to fight COVID-19 at global scale. The development of methods for identifying drug uses based on…

定量方法 · 定量生物学 2021-10-06 Lu Han , G. C. Shan , B. F. Chu , H. Y. Wang , Z. J. Wang , S. Q. Gao , W. X. Zhou

Drug repurposing provides an opportunity to redeploy drugs, which ideally are already approved for use in humans, for the treatment of other diseases. For example, the repurposing of dexamethasone and baricitinib has played a crucial role…

The SARS-CoV-2 virus has resulted in a devastating pandemic of COVID-19. Exploring compounds that could offer a breakthrough in treatment is the need of the hour. Re-positioning cheap, freely available and safe drugs is a priority. The…

亚细胞过程 · 定量生物学 2020-04-21 Anuruddha Abeygunasekera , Saroj Jayasinghe

There have been more than 850,000 confirmed cases and over 48,000 deaths from the human coronavirus disease 2019 (COVID-19) pandemic, caused by novel severe acute respiratory syndrome coronavirus (SARS-CoV-2), in the United States alone.…

定量方法 · 定量生物学 2020-05-25 Xiangxiang Zeng , Xiang Song , Tengfei Ma , Xiaoqin Pan , Yadi Zhou , Yuan Hou , Zheng Zhang , George Karypis , Feixiong Cheng

The global pandemic due to emergence of COVID 19 has created the unrivaled public health crisis. It has huge morbidity rate never comprehended in the recent decades. Researchers have made many efforts to find the optimal solution of this…

定量方法 · 定量生物学 2024-09-26 Imra Aqeel

To better understand the potential of drug repurposing in COVID-19, we analyzed control strategies over essential host factors for SARS-CoV-2 infection. We constructed comprehensive directed protein-protein interaction networks integrating…

The novelty of new human coronavirus COVID-19/SARS-CoV-2 and the lack of effective drugs and vaccines gave rise to a wide variety of strategies employed to fight this worldwide pandemic. Many of these strategies rely on the repositioning of…

分子网络 · 定量生物学 2021-06-09 Giulia Fiscon , Federica Conte , Lorenzo Farina , Paola Paci

The present Health Crisis tests the response of modern science and medicine to finding treatment for a new COVID-19 disease. The presentation on the world stage of antivirals such as remdesivir, obeys to the continuous investigation of…

An exactly solvable model based on the topology of a protein native state is applied to identify bottlenecks and key-sites for the folding of HIV-1 Protease. The predicted sites are found to correlate well with clinical data on resistance…

统计力学 · 物理学 2007-05-23 Cristian Micheletti , Fabio Cecconi , Alessandro Flammini , Amos Maritan

The current pandemic has highlighted the need for methodologies that can quickly and reliably prioritize clinically approved compounds for their potential effectiveness for SARS-CoV-2 infections. In the past decade, network medicine has…

SARS-COV-2 is a positive single-strand RNA-based macromolecule that has caused the death of more than 6.3 million people since June 2022. Moreover, by disturbing global supply chains through lockdown, the virus has indirectly caused…

生物大分子 · 定量生物学 2022-11-01 Imra Aqeel , Abdul Majid

SARS-COV-2 identified as COVID-19 in Wuhan city of China in the month of December, 2019 has now been declared as pandemic by World Health Organization whose transmission chain and cure both have emerged as a tough problem for the medical…

生物大分子 · 定量生物学 2020-04-06 Ashok Kumar Mishra , Satya Prakash Tewari

The year 2020 has seen an unprecedented COVID-19 pandemic due to the outbreak of a novel strain of coronavirus in 180 countries. In a desperate effort to discover new drugs and vaccines for COVID-19, many scientists are working around the…

信息检索 · 计算机科学 2020-04-07 Sabber Ahamed , Manar Samad

COVID-19 has quickly spread across the globe, becoming a pandemic. This disease has a variable impact in different countries depending on their cultural norms, mitigation efforts and health infrastructure. In India, a majority of people…

其他定量生物学 · 定量生物学 2023-04-25 Ambrish Kumar Srivastava , Abhishek Kumar , Neeraj Misra

In the past several months, COVID-19 has spread over the globe and caused severe damage to the people and the society. In the context of this severe situation, an effective drug discovery method to generate potential drugs is extremely…

机器学习 · 计算机科学 2021-04-26 Tianyue Cheng , Tianchi Fan , Landi Wang