Results 11 to 20 of about 41,275 (293)

Development and validation of a 3D similarity method for virtual screening [PDF]

, 2013
A predictive 3D similarity workflow approach has been developed using a set of modular Java computer programs that implement algorithms that aim to capture the key components of a 3D similarity search and aim to incorporate methods that address both ...
Butler, Daniel
core   +6 more sources

Pharmacophore-Based Design of Phenyl-[hydroxycyclohexyl] Cycloalkyl-Carboxamide Mitofusin Activators with Improved Neuronal Activity

, 2021
Mitochondrial fragmentation from defective fusion or unopposed fission contributes to many neurodegenerative diseases. Small molecule mitofusin activators reverse mitochondrial fragmentation in vitro, promising a novel therapeutic approach.
Gerald W. Dorn, Sidney B. Williams (11306623), Peter R. Bernstein, Lijun Fu, Xiawei Dang (8992400), Daniel Walters, Daniel Walters (391478), Antonietta Franco (760360), Lijun Fu (120480), Peter R. Bernstein (2004739), Sidney B. Williams, Sriram Devanathan (474812), Gerald W. Dorn (7327829), Antonietta Franco, Xiawei Dang, Sriram Devanathan   +15 more
core   +4 more sources

KNIME pharmacophore nodes

, 2023
<p><a href="https://www.knime.com">KNIME</a> plugin with nodes to convert and align pharmacophores.</p> <p>A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ...
Stefan Verhoeven
core   +1 more source

Docking analysis for identification of lead compound and 3d pharmacophore generation against gsk-3β involved in bipolar disorder

Pakistan Journal of Pharmaceutical Sciences, 2020
Bipolar disorder is a psychiatric illness that strikes between mania and depression, caused by both genetic and environmental factors. It is the sixth leading cause of disability worldwide and 3% of the global population suffers from this disorder ...
Ayesha Sahar, Ali Farhan, Sadia Bano, Hamid Rashid   +3 more
doaj   +1 more source

Elucidation of the Teixobactin Pharmacophore [PDF]

ACS Chemical Biology, 2016
This paper elucidates the teixobactin pharmacophore by comparing the arginine analogue of teixobactin Arg10-teixobactin to seven homologues with varying structure and stereochemistry. The roles of the guanidinium group at position 10, the stereochemistry of the macrolactone ring, and the "tail" comprising residues 1-5 are investigated.
Yang, Hyunjun, Chen, Kevin, Nowick, James   +2 more
openaire   +4 more sources

Identification of 3-((1-(Benzyl(2-hydroxy-2-phenylethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)pyrazine-2-carboxylic Acid as a Potential Inhibitor of Non-Nucleosidase Reverse Transcriptase Inhibitors through InSilico Ligand- and Structure-Based Approaches

Molecules, 2021
Non-nucleosidase reverse transcriptase inhibitors (NNRTIs) are highly promising agents for use in highly effective antiretroviral therapy. We implemented a rational approach for the identification of promising NNRTIs based on the validated ligand- and ...
Deepti Mathpal, Tahani M. Almeleebia, Kholoud M. Alshahrani, Mohammad Y. Alshahrani, Irfan Ahmad, Mohammed Asiri, Mehnaz Kamal, Talha Jawaid, Swayam Prakash Srivastava, Mohd Saeed, Vishal M. Balaramnavar   +10 more
doaj   +1 more source

Design of dual ligands using excessive pharmacophore query alignment : from 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany, 6 - 8 November 2011 [PDF]

, 2012
Dual- or multi-target ligands have gained increased attention in the past years due to several advantages, including more simple pharmacokinetic and phamarcodynamic properties compared to a combined application of several drugs.
Achenbach Janosch, Klingler Franca-Maria, Daniel Moser, Franca-Maria Klingler, Ewgenij Proschak, Proschak, Ewgenij, Buscató, Estel la, Janosch Achenbach, Joanna Wisniewska, Wisniewska, Joanna Marta, la Buscató Estel, Achenbach, Janosch, Hahn, Steffen, Hofmann Bettina, Estel la Buscató, Steffen Hahn, Steinhilber Dieter, Proschak Ewgenij, Hahn Steffen, Dieter Steinhilber, Moser Daniel, Bettina Hofmann, Klingler, Franca-Maria, Hofmann, Bettina, Wisniewska Joanna, Moser, Daniel, Steinhilber, Dieter   +26 more
core   +1 more source

In Silico and In Vitro Identification of 1,8-Dihydroxy-4,5-dinitroanthraquinone as a New Antibacterial Agent against Staphylococcus aureus and Enterococcus faecalis

Molecules, 2023
Increasing rates of bacterial resistance to antibiotics are a growing concern worldwide. The search for potential new antibiotics has included several natural products such as anthraquinones.
Juliana Amorim, Viviana Vásquez, Andrea Cabrera, Maritza Martínez, Juan Carpio   +4 more
doaj   +1 more source

Towards a Pharmacophore for Amyloid [PDF]

PLoS Biology, 2011
Diagnosing and treating Alzheimer's and other diseases associated with amyloid fibers remains a great challenge despite intensive research. To aid in this effort, we present atomic structures of fiber-forming segments of proteins involved in Alzheimer's disease in complex with small molecule binders, determined by X-ray microcrystallography.
Landau, Meytal, Sawaya, Michael R, Faull, Kym F, Laganowsky, Arthur, Jiang, Lin, Sievers, Stuart A, Liu, Jie, Barrio, Jorge R, Eisenberg, David   +8 more
openaire   +5 more sources

Pharmacophore-guided drug design using LdNMT as a model drug target for leishmaniasis

, 2023
Leishmaniasis is caused by Leishmania genus parasites and has a high mortality rate. The available drugs to treat leishmaniasis fail due to acquired resistance in parasites.
Sonavane Uddavesh (15351654), Prakash Saudagar (7274543), Uppuladinne Mallikarjunachari (15351651), Banesh Sooram (15351648)   +3 more
core   +1 more source