145 citations · 178 across the 13 of their papers we have counts for
13 papers
Machine learning analysis of cocaine addiction informed by DAT, SERT, and NET-based interactome networks
Hongsong Feng, Kaifu Gao, Dong Chen +3
Cocaine addiction is a psychosocial disorder induced by the chronic use of cocaine and causes a large of number deaths around the world. Despite many decades' effort, no drugs have…
Proteome-informed machine learning studies of cocaine addiction
Kaifu Gao, Dong Chen, Alfred J Robison +1
Cocaine addiction accounts for a large portion of substance use disorders and threatens millions of lives worldwide. There is an urgent need to come up with efficient anti-cocaine…
Vaccine-escape and fast-growing mutations in the United Kingdom, the United States, Singapore, Spain, South Africa, and other COVID-19-devastated countries
Rui Wang, Jiahui Chen, Kaifu Gao +1
Recently, the SARS-CoV-2 variants from the United Kingdom (UK), South Africa, and Brazil have received much attention for their increased infectivity, potentially high virulence, a…
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Kaifu Gao, Rui Wang, Jiahui Chen +6
The deadly coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has gone out of control globally. Despite much effort…
Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies
Jiahui Chen, Kaifu Gao, Rui Wang +1
Antibody therapeutics and vaccines are among our last resort to end the raging COVID-19 pandemic. They, however, are prone to over 5,000 mutations on the spike (S) protein uncovere…
Characterizing SARS-CoV-2 mutations in the United States
Rui Wang, Jiahui Chen, Kaifu Gao +3
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been mutating since it was first sequenced in early January 2020. The genetic variants have developed into a fe…
Review of COVID-19 Antibody Therapies
Jiahui Chen, Kaifu Gao, Rui Wang +2
Under the global health emergency caused by coronavirus disease 2019 (COVID-19), efficient and specific therapies are urgently needed. Compared with traditional small-molecular dru…
Generative network complex for the automated generation of druglike molecules
Kaifu Gao, Duc D Nguyen, Meihua Tu +1
Current drug discovery is expensive and time-consuming. It remains a challenging task to create a wide variety of novel compounds with desirable pharmacological properties and chea…
Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 92 crystal structures
Duc D Nguyen, Kaifu Gao, Jiahui Chen +2
Currently, there is no effective antiviral drugs nor vaccine for coronavirus disease 2019 (COVID-19) caused by acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Due to its hig…
Repositioning of 8565 existing drugs for COVID-19
Kaifu Gao, Duc Duy Nguyen, Jiahui Chen +2
The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected near 5 million people and led to over 0.3 milli…
Are 2D fingerprints still valuable for drug discovery?
Kaifu Gao, Duc Duy Nguyen, Vishnu Sresht +3
Recently, molecular fingerprints extracted from three-dimensional (3D) structures using advanced mathematics, such as algebraic topology, differential geometry, and graph theory ha…
Generative network complex (GNC) for drug discovery
Christopher Grow, Kaifu Gao, Duc Duy Nguyen +1
It remains a challenging task to generate a vast variety of novel compounds with desirable pharmacological properties. In this work, a generative network complex (GNC) is proposed…
MathDL: Mathematical deep learning for D3R Grand Challenge 4
Duc Duy Nguyen, Kaifu Gao, Menglun Wang +1
We present the performances of our mathematical deep learning (MathDL) models for D3R Grand Challenge 4 (GC4). This challenge involves pose prediction, affinity ranking, and free e…