Modern approaches in the discovery and development of plant-based natural products and their analogues as potential therapeutic agents
Natural products represents an important source of new lead compounds in drug discovery
research. Several drugs currently used as therapeutic agents have been developed from …
research. Several drugs currently used as therapeutic agents have been developed from …
Artificial intelligence for COVID-19 drug discovery and vaccine development
SARS-COV-2 has roused the scientific community with a call to action to combat the growing
pandemic. At the time of this writing, there are as yet no novel antiviral agents or approved …
pandemic. At the time of this writing, there are as yet no novel antiviral agents or approved …
Pre-training molecular graph representation with 3d geometry
Molecular graph representation learning is a fundamental problem in modern drug and
material discovery. Molecular graphs are typically modeled by their 2D topological …
material discovery. Molecular graphs are typically modeled by their 2D topological …
The ChEMBL database in 2017
ChEMBL is an open large-scale bioactivity database (https://www. ebi. ac. uk/chembl),
previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since …
previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since …
Antimalarial drug discovery: Progress and approaches
Recent antimalarial drug discovery has been a race to produce new medicines that
overcome emerging drug resistance, whilst considering safety and improving dosing …
overcome emerging drug resistance, whilst considering safety and improving dosing …
Malaria: biology and disease
Malaria has been a major global health problem of humans through history and is a leading
cause of death and disease across many tropical and subtropical countries. Over the last …
cause of death and disease across many tropical and subtropical countries. Over the last …
Convolutional networks on graphs for learning molecular fingerprints
DK Duvenaud, D Maclaurin… - Advances in neural …, 2015 - proceedings.neurips.cc
We introduce a convolutional neural network that operates directly on graphs. These
networks allow end-to-end learning of prediction pipelines whose inputs are graphs of …
networks allow end-to-end learning of prediction pipelines whose inputs are graphs of …
Rapid, selective heavy metal removal from water by a metal–organic framework/polydopamine composite
Drinking water contamination with heavy metals, particularly lead, is a persistent problem
worldwide with grave public health consequences. Existing purification methods often …
worldwide with grave public health consequences. Existing purification methods often …
Comparison of deep learning with multiple machine learning methods and metrics using diverse drug discovery data sets
Machine learning methods have been applied to many data sets in pharmaceutical research
for several decades. The relative ease and availability of fingerprint type molecular …
for several decades. The relative ease and availability of fingerprint type molecular …
Hit and lead criteria in drug discovery for infectious diseases of the developing world
K Katsuno, JN Burrows, K Duncan… - Nature Reviews drug …, 2015 - nature.com
Reducing the burden of infectious diseases that affect people in the developing world
requires sustained collaborative drug discovery efforts. The quality of the chemical starting …
requires sustained collaborative drug discovery efforts. The quality of the chemical starting …