Results 201 to 210 of about 55,819 (261)

In Silico Optimization of Inhibitors of the 3-Chymotrypsin-like Protease of SARS-CoV-2. [PDF]

Life (Basel)
Fofana I, Dali B, Koné M, Sujova K, Megnassan E, Miertus S, Frecer V.   +6 more
europepmc   +1 more source

Designing Novel Compound Candidates Against SARS-CoV-2 Using Generative Deep Neural Networks and Cheminformatics. [PDF]

Int J Mol Sci
Li SY, Hung CM, Hung HY, Lai CW, Lee MC.
europepmc   +1 more source

Discovery of Influenza Neuraminidase Inhibitors: Structure-Based Virtual Screening and Biological Evaluation of Novel Chemotypes. [PDF]

Molecules
Gitto R, Lombardo L, Ravenda A, Broccolo F, Mastino A, De Luca L, Marino-Merlo F.   +6 more
europepmc   +1 more source

Water-Based Pharmacophore Modeling in Kinase Inhibitor Design: A Case Study on Fyn and Lyn Protein Kinases. [PDF]

J Chem Inf Model
Ljubič M, Sollner Dolenc M, Borišek J, Perdih A.   +3 more
europepmc   +1 more source

In Silico and In Vitro Evaluation of Novel Small Molecule Inhibitors Targeting Apoptosis Pathways in Breast Cancer Cells. [PDF]

Asian Pac J Cancer Prev
Kumar P, Ike BW, Kumar RR, Bangalee V, Js A, Moudgil K.   +5 more
europepmc   +1 more source

Graph Kernels for Molecular and Reduced Graphs

Demco, Anthony, Saunders, Craig
core  

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Towards more accurate pharmacophore modeling: Multicomplex-based comprehensive pharmacophore map and most-frequent-feature pharmacophore model of CDK2

Journal of Molecular Graphics and Modelling, 2008
Pharmacophore modeling, including ligand- and structure-based approaches, has become an important tool in drug discovery. However, the ligand-based method often strongly depends on the training set selection, and the structure-based pharmacophore model is usually created based on apo structures or a single protein-ligand complex, which might miss some ...
Jun Zou, Sheng-yong Yang, Yu-quan Wei
exaly   +3 more sources

Pharmacophore modeling of cytochromes P450

Advanced Drug Delivery Reviews, 2002
Understanding the binding of ligands in the active site of a membrane-bound protein is difficult in the absence of a crystal structure. When these proteins are the enzymes involved in drug metabolism, it leaves little option but to use site-directed mutagenesis and in vitro studies to provide critical information relating to determinants of binding ...
Marcel J De Groot, Sean Ekins
exaly   +3 more sources

The Desferrithiocin Pharmacophore

Journal of Medicinal Chemistry, 1994
The (S)-desferrithiocin (DFT) skeleton is shown to be a useful pharmacophore on which to design orally effective iron chelators. While the study clearly indicates that formal reduction of the desazadesmethyldesferrithiocin thiazoline to a thiazolidine (6), expansion of the desmethyldesferrithiocin thiazoline to a thiazine (7), or substitution of the ...
R J, Bergeron, C Z, Liu, J S, McManis, M X, Xia, S E, Algee, J, Wiegand   +5 more
openaire   +2 more sources