Natural products targeting strategies involving molecular networking: different manners, one goal
Covering: up to 2019 Landmark advances in bioinformatics tools have recently enhanced
the field of natural products research, putting today's natural product chemists in the …
the field of natural products research, putting today's natural product chemists in the …
Building a virtual ligand screening pipeline using free software: a survey
E Glaab - Briefings in bioinformatics, 2016 - academic.oup.com
Virtual screening, the search for bioactive compounds via computational methods, provides
a wide range of opportunities to speed up drug development and reduce the associated …
a wide range of opportunities to speed up drug development and reduce the associated …
The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching
Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …
cheminformatics toolkit, providing data structures to represent chemical concepts along with …
PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions
Background With the increasing development of biotechnology and informatics technology,
publicly available data in chemistry and biology are undergoing explosive growth. Such …
publicly available data in chemistry and biology are undergoing explosive growth. Such …
Mechanism-of-action classification of antibiotics by global transcriptome profiling
Antimicrobial resistance (AMR) is an ever-growing public health problem worldwide. The
low rate of antibiotic discovery coupled with the rapid spread of drug-resistant bacterial …
low rate of antibiotic discovery coupled with the rapid spread of drug-resistant bacterial …
OpenChrom: a cross-platform open source software for the mass spectrometric analysis of chromatographic data
P Wenig, J Odermatt - BMC bioinformatics, 2010 - Springer
Background Today, data evaluation has become a bottleneck in chromatographic science.
Analytical instruments equipped with automated samplers yield large amounts of …
Analytical instruments equipped with automated samplers yield large amounts of …
Novel computational approach to predict off-target interactions for small molecules
MS Rao, R Gupta, MJ Liguori, M Hu, X Huang… - Frontiers in big …, 2019 - frontiersin.org
Most small molecule drugs interact with unintended, often unknown, biological targets and
these off-target interactions may lead to both preclinical and clinical toxic events. Undesired …
these off-target interactions may lead to both preclinical and clinical toxic events. Undesired …
Open source Bayesian models. 1. Application to ADME/Tox and drug discovery datasets
On the order of hundreds of absorption, distribution, metabolism, excretion, and toxicity
(ADME/Tox) models have been described in the literature in the past decade which are …
(ADME/Tox) models have been described in the literature in the past decade which are …
Advances in predictions of oral bioavailability of candidate drugs in man with new machine learning methodology
U Fagerholm, S Hellberg, O Spjuth - Molecules, 2021 - mdpi.com
Oral bioavailability (F) is an essential determinant for the systemic exposure and dosing
regimens of drug candidates. F is determined by numerous processes, and computational …
regimens of drug candidates. F is determined by numerous processes, and computational …
Progress in computational toxicology
S Ekins - Journal of pharmacological and toxicological methods, 2014 - Elsevier
Introduction: Computational methods have been widely applied to toxicology across
pharmaceutical, consumer product and environmental fields over the past decade. Progress …
pharmaceutical, consumer product and environmental fields over the past decade. Progress …