Machine learning methods for small data challenges in molecular science
B Dou, Z Zhu, E Merkurjev, L Ke, L Chen… - Chemical …, 2023 - ACS Publications
Small data are often used in scientific and engineering research due to the presence of
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer
Spice-rich recipes are referred to as “functional foods” because they include a variety of
bioactive chemicals that have health-promoting properties, in addition to their nutritional …
bioactive chemicals that have health-promoting properties, in addition to their nutritional …
De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations
AH Arshia, S Shadravan, A Solhjoo… - Computers in Biology …, 2021 - Elsevier
The main protease of SARS-CoV-2 is a critical target for the design and development of
antiviral drugs. 2.5 M compounds were used in this study to train an LSTM generative …
antiviral drugs. 2.5 M compounds were used in this study to train an LSTM generative …
Multidisciplinary approaches identify compounds that bind to human ACE2 or SARS-CoV-2 spike protein as candidates to block SARS-CoV-2–ACE2 receptor …
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a recently emerged virus
that causes coronavirus infectious disease 2019 (COVID-19). SARS-CoV-2 spike protein …
that causes coronavirus infectious disease 2019 (COVID-19). SARS-CoV-2 spike protein …
A review on structural, non-structural, and accessory proteins of SARS-CoV-2: Highlighting drug target sites
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent of
COVID-19, is a highly transmittable and pathogenic human coronavirus that first emerged in …
COVID-19, is a highly transmittable and pathogenic human coronavirus that first emerged in …
Bromocriptine therapy: Review of mechanism of action, safety and tolerability
Bromocriptine is a sympatholytic dopamine D2 receptor agonist with remarkable
bioactivities. It has been used clinically as a prescription drug for more than 30 years to treat …
bioactivities. It has been used clinically as a prescription drug for more than 30 years to treat …
Targeting SARS-CoV-2 main protease: a computational drug repurposing study
Background and Aims Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2)
induced Novel Coronavirus Disease (COVID-19) has currently become pandemic …
induced Novel Coronavirus Disease (COVID-19) has currently become pandemic …
A screening condition imposed stochastic approximation for long-range electrostatic correlations
W Gao, Z Hu, Z Xu - Journal of Chemical Theory and Computation, 2023 - ACS Publications
The recent random batch Ewald algorithm, originating from a stochastic approximation,
performs 1 order of magnitude faster than the mainstream algorithms such as the particle …
performs 1 order of magnitude faster than the mainstream algorithms such as the particle …
Hepatitis C Virus Protease Inhibitors Show Differential Efficacy and Interactions with Remdesivir for Treatment of SARS-CoV-2 In Vitro
KA Gammeltoft, Y Zhou… - Antimicrobial Agents …, 2021 - Am Soc Microbiol
Antivirals targeting severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) could
improve treatment of COVID-19. We evaluated the efficacy of clinically relevant hepatitis C …
improve treatment of COVID-19. We evaluated the efficacy of clinically relevant hepatitis C …