Rings in clinical trials and drugs: present and future
J Shearer, JL Castro, ADG Lawson… - Journal of medicinal …, 2022 - ACS Publications
We present a comprehensive analysis of all ring systems (both heterocyclic and
nonheterocyclic) in clinical trial compounds and FDA-approved drugs. We show 67% of …
nonheterocyclic) in clinical trial compounds and FDA-approved drugs. We show 67% of …
Deep learning in drug discovery: an integrative review and future challenges
H Askr, E Elgeldawi, H Aboul Ella… - Artificial Intelligence …, 2023 - Springer
Recently, using artificial intelligence (AI) in drug discovery has received much attention
since it significantly shortens the time and cost of developing new drugs. Deep learning (DL) …
since it significantly shortens the time and cost of developing new drugs. Deep learning (DL) …
Cell-free chemoenzymatic starch synthesis from carbon dioxide
T Cai, H Sun, J Qiao, L Zhu, F Zhang, J Zhang, Z Tang… - Science, 2021 - science.org
Starches, a storage form of carbohydrates, are a major source of calories in the human diet
and a primary feedstock for bioindustry. We report a chemical-biochemical hybrid pathway …
and a primary feedstock for bioindustry. We report a chemical-biochemical hybrid pathway …
In silico methods and tools for drug discovery
In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …
develop new drugs, but the process from lead identification to clinical trials takes more than …
Network pharmacology approach for medicinal plants: review and assessment
Natural products have played a critical role in medicine due to their ability to bind and
modulate cellular targets involved in disease. Medicinal plants hold a variety of bioactive …
modulate cellular targets involved in disease. Medicinal plants hold a variety of bioactive …
PubChem in 2021: new data content and improved web interfaces
Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a popular chemical information
resource that serves the scientific community as well as the general public, with millions of …
resource that serves the scientific community as well as the general public, with millions of …
Pseudomonas aeruginosa: An Audacious Pathogen with an Adaptable Arsenal of Virulence Factors
I Jurado-Martín, M Sainz-Mejías… - International journal of …, 2021 - mdpi.com
Pseudomonas aeruginosa is a dominant pathogen in people with cystic fibrosis (CF)
contributing to morbidity and mortality. Its tremendous ability to adapt greatly facilitates its …
contributing to morbidity and mortality. Its tremendous ability to adapt greatly facilitates its …
Physics-inspired structural representations for molecules and materials
The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …
predict or elucidate the relationship between the atomic-scale structure of matter and its …
Toward better drug discovery with knowledge graph
Drug discovery is the process of new drug identification. This process is driven by the
increasing data from existing chemical libraries and data banks. The knowledge graph is …
increasing data from existing chemical libraries and data banks. The knowledge graph is …
MolGPT: molecular generation using a transformer-decoder model
V Bagal, R Aggarwal, PK Vinod… - Journal of Chemical …, 2021 - ACS Publications
Application of deep learning techniques for de novo generation of molecules, termed as
inverse molecular design, has been gaining enormous traction in drug design. The …
inverse molecular design, has been gaining enormous traction in drug design. The …