Results 31 to 40 of about 12,214 (208)
Cheminformatics and Computational Approaches for Identifying and Managing Unknown Chemicals in the Environment [PDF]
, 2022 In most societies, using chemical products has become a part of daily life. Worldwide, over 350,000 chemicals have been registered for use in e.g., daily household consumption, industrial processes, agriculture, etc.
LAI, Adelene
core
Cheminformatics: A Patentometric Analysis
, 2022 Cheminformatics has entrenched itself as a core discipline within chemistry, biology, and allied sciences, more particularly in the field of Drug Design Discovery and Development.
Tiwari, Amit Kumar +3 more
core +1 more source
KNIME Workflows for CADD and Cheminformatics
, 2020 Free KNIME Workflows for QSAR, cheminformatics, file format conversion, molecular docking and CADD Download the workflow and load it to KNIME platform, if connected to internet KNIME will request to install the missing nodes from the node ...
Girinath G. Pillai
core +1 more source
Grand challenges for cheminformatics [PDF]
Journal of Cheminformatics, 2009 Welcome to the Journal of Cheminformatics. We are proud to be associated with a field that has a history longer than most applied computational disciplines; that has elegantly solved so many basic (and not so basic) problems; that has a reputation for intellectual rigor and good-naturedness; that has hundreds of scholarly articles published; and that ...
openaire +3 more sources
Cheminformatics Analysis and Modeling with MacrolactoneDB [PDF]
Scientific Reports, 2020 AbstractMacrolactones, macrocyclic lactones with at least twelve atoms within the core ring, include diverse natural products such as macrolides with potent bioactivities (e.g. antibiotics) and useful drug-like characteristics. We have developed MacrolactoneDB, which integrates nearly 14,000 existing macrolactones and their bioactivity information from
Zin, Phyo Phyo Kyaw +2 more
openaire +2 more sources
Angewandte Chemie, EarlyView.Epimer discrimination remains challenging due to subtle NMR differences. Here, we propose a methodology based on 13C‐RCSA and RDC anisotropic parameters, enabling the assignment of two flexible tetraprenyltoluquinol epimers (1a and 1b) with remote stereoclusters.
Juan Carlos C. Fuentes‐Monteverde +6 more
wiley +2 more sources
European Journal of Medicinal Chemistry Reports, 2022 Hypoxia is the prime component of tumor microenvironment that plays a pivotal role in cancer progression. Nitroaromatic compounds are known to enhance the sensitivity of hypoxic cells to ionizing radiation.
Priyanka De, Kunal Roy
doaj +1 more source
AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets
, 2022 The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods.
Jackson, Burns +2 more
core +1 more source
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling [PDF]
, 2015 Both metabolism and transport are key elements defining the bioavailability and biological activity of molecules, i.e. their adverse and therapeutic effects.
Glen, RC +15 more
core +1 more source
Environmental Detective Work: Environmental Cheminformatics and the Exposome [PDF]
, 2022 The multitude of chemicals to which we are exposed is ever increasing, with over 110 million chemicals in the largest open chemical databases, over 350,000 in global use inventories, and over 70,000 estimated to be in household use alone.
SCHYMANSKI, Emma
core +1 more source