Results 11 to 20 of about 21,282 (192)

PDB-CAT: A user-friendly tool to classify and analyze PDB protein-ligand complexes. [PDF]

Protein Sci
Abstract The Protein Data Bank (PDB) contains more than 235,000 three‐dimensional biostructures and is growing at a rate of nearly 10% per year. The PDB is essential to gain knowledge on how proteins and ligands interact and how these interactions are correlated with the quantitative activity of each ligand/target pair.
Llop-Peiró A, Trujillo-De León S, Pujadas G, Garcia-Vallvé S, Gimeno A.   +4 more
europepmc   +2 more sources

QSPR modeling of octanol-water partition coefficient and organic carbon normalized sorption coefficient of diverse organic chemicals using Extended Topochemical Atom (ETA) indices

Ecotoxicology and Environmental Safety, 2021
Octanol-water partition coefficient (logKow) and soil organic carbon content normalized sorption coefficient (logKoc) values are two important physicochemical properties in the context of bioaccumulation and environmental fate of organic compounds and ...
Sapna Kumari Pandey, Kunal Roy
doaj   +1 more source

CPANNatNIC software for counter-propagation neural network to assist in read-across

Journal of Cheminformatics, 2017
Background CPANNatNIC is software for development of counter-propagation artificial neural network models. Besides the interface for training of a new neural network it also provides an interface for visualisation of the results which was developed to ...
Viktor Drgan, Špela Župerl, Marjan Vračko, Claudia Ileana Cappelli, Marjana Novič   +4 more
doaj   +1 more source

Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge. [PDF]

, 2015
The Centre for Molecular Informatics, formerly Unilever Centre for Molecular Science Informatics (UCMSI), at the University of Cambridge is a world-leading driving force in the field of cheminformatics.

core   +2 more sources

Computational Approaches for Revealing the Structure of Membrane Transporters: Case Study on Bilitranslocase

Computational and Structural Biotechnology Journal, 2017
The structural and functional details of transmembrane proteins are vastly underexplored, mostly due to experimental difficulties regarding their solubility and stability.
Katja Venko, A. Roy Choudhury, Marjana Novič   +2 more
doaj   +1 more source

Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain [PDF]

, 2011
Background: The Elk-1 transcription factor is a member of a group of proteins called ternary complex factors, which serve as a paradigm for gene regulation in response to extracellular signals. Its deregulation has been linked to multiple human diseases
Hirst, J.D., Hussain, A., Shaw, P.E.
core   +3 more sources

LIDeB Tools: A Latin American resource of freely available, open-source cheminformatics apps

Artificial Intelligence in the Life Sciences, 2022
Cheminformatics is the chemical field that deals with the storage, retrieval, analysis and manipulation of an increasing volume of available chemical data, and it plays a fundamental role in the fields of drug discovery, biology, chemistry, and ...
Denis N. Prada Gori, Lucas N. Alberca, Santiago Rodriguez, Juan I. Alice, Manuel A. Llanos, Carolina L. Bellera, Alan Talevi   +6 more
doaj   +1 more source

Evaluation of a Bayesian inference network for ligand-based virtual screening [PDF]

, 2009
Background Bayesian inference networks enable the computation of the probability that an event will occur. They have been used previously to rank textual documents in order of decreasing relevance to a user-defined query. Here, we modify the approach to
A Abdo, A Bender, AG Maldonado, AN Jain, AR Leach, AR Leach, Beining Chen, Christoph Mueller, CX Zhai, D Metzler, EJ Gardiner, EM Voorhees, G Salton, GW Bemis, H Eckert, H Turtle, J Bajorath, J Hert, J Hert, J-F Truchon, JA Grant, JD Holliday, JP Callan, JP Callan, JR Fischer, K Spärck Jones, K Spärck Jones, N Nikolova, P Prathipati, P Willett, P Willett, P Willett, P Willett, P Willett, Peter Willett, RC Glen, RD Brown, RP Sheridan, RP Sheridan, S Siegel, SJ Edgar, T Lengauer, T Strohman, TI Oprea, WR Greiff, X Chen   +45 more
core   +3 more sources

Nitroaromatics as hypoxic cell radiosensitizers: A 2D-QSAR approach to explore structural features contributing to radiosensitization effectiveness

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

PocketGraph : graph representation of binding site volumes [PDF]

, 2009
The representation of small molecules as molecular graphs is a common technique in various fields of cheminformatics. This approach employs abstract descriptions of topology and properties for rapid analyses and comparison.
Kriegl, Jan M., Schneider, Gisbert (Prof. Dr.), Weisel, Martin   +2 more
core   +1 more source