Journal: Nucleic Acids Research

Article Title: T3DB: a comprehensively annotated database of common toxins and their targets

doi: 10.1093/nar/gkp934

Figure Lengend Snippet: A screenshot montage of the Toxin, Toxin-Target Database (T3DB) showing several of T3DB’s search and display tools describing the toxin Toxaphene. Not all fields are shown. Clockwise from top left: Toxin Browse view; ToxCard for Toxaphene; chemical structure similarity search for Tozaphene; T3DB ChemQuery window; T3DB data extractor for toxin and toxin-target data fields.

Article Snippet: In addition to the data viewing and sorting features already described, the T3DB also offers a local BLAST ( ) search that supports both single and multiple sequence queries, a boolean text search based on KinoSearch ( http://www.rectangular.com/kinosearch/ ), a chemical structure search utility based on ChemAxon’s MarvinView, and a relational data extraction tool similar to that found in DrugBank and the HMDB ( ).

Techniques:

Journal: Journal of Cheminformatics

Article Title: Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling

doi: 10.1186/s13321-024-00814-3

Figure Lengend Snippet: KNIME QSAR-ready chemical structure standardization workflow organized by sections of the process

Article Snippet: The QSAR-ready chemical structure standardization workflow in KNIME offers a wide range of features and capabilities that make it an ideal choice for different cheminformatic applications.

Techniques:

Journal: Journal of Cheminformatics

Article Title: Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling

doi: 10.1186/s13321-024-00814-3

Figure Lengend Snippet: Input and workflow settings

Article Snippet: The QSAR-ready chemical structure standardization workflow in KNIME offers a wide range of features and capabilities that make it an ideal choice for different cheminformatic applications.

Techniques:

Journal: Journal of Cheminformatics

Article Title: Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling

doi: 10.1186/s13321-024-00814-3

Figure Lengend Snippet: Workflow landing page on the KNIME Server

Article Snippet: The QSAR-ready chemical structure standardization workflow in KNIME offers a wide range of features and capabilities that make it an ideal choice for different cheminformatic applications.

Techniques:

Journal: Journal of Cheminformatics

Article Title: Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling

doi: 10.1186/s13321-024-00814-3

Figure Lengend Snippet: Workflow configuration options on the KNIME Server. A File input. B Drawing input

Article Snippet: The QSAR-ready chemical structure standardization workflow in KNIME offers a wide range of features and capabilities that make it an ideal choice for different cheminformatic applications.

Techniques:

Journal: Pharmaceuticals

Article Title: Atazanavir Is a Competitive Inhibitor of SARS-CoV-2 M pro , Impairing Variants Replication In Vitro and In Vivo

doi: 10.3390/ph15010021

Figure Lengend Snippet: The 2D- and 3D-chemical structure for atazanavir (ATV).

Article Snippet: The chemical structure for ATV was built and minimized in terms of energy by Density Functional Theory (DFT) via Spartan’18 software (Wavefunction, Inc., Irvine, CA, USA) [ ].

Techniques:

Journal: Pharmaceuticals

Article Title: Atazanavir Is a Competitive Inhibitor of SARS-CoV-2 M pro , Impairing Variants Replication In Vitro and In Vivo

doi: 10.3390/ph15010021

Figure Lengend Snippet: Pharmacokinetics of atazanavir (ATV) in mice. Swiss–Webster mice at 8–15 weeks of age were orally treated with 60 mg/kg of ATV. ( A ) At indicated time points, concentration of ATV was measured in the plasma and in the lungs. The insert in panel A represents the pharmacokinetic parameters in the plasma. ( B ) The area under the curve (AUC) for the anatomical compartments were registered.

Article Snippet: The chemical structure for ATV was built and minimized in terms of energy by Density Functional Theory (DFT) via Spartan’18 software (Wavefunction, Inc., Irvine, CA, USA) [ ].

Techniques: Drug discovery, Concentration Assay, Clinical Proteomics