Drug discovery and design for complex diseases through QSAR computational methods
C R. Munteanu, E Fernández-Blanco… - Current …, 2010 - benthamdirect.com
There is a need for the study of complex diseases due to their important impact on our
society. One of the solutions involves the theoretical methods which are fast and efficient …
society. One of the solutions involves the theoretical methods which are fast and efficient …
Chemometrics tools in QSAR/QSPR studies: A historical perspective
S Yousefinejad, B Hemmateenejad - Chemometrics and Intelligent …, 2015 - Elsevier
One of the most extended subfields of chemometrics, at least by considering the number of
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
The use of topological indices in QSAR and QSPR modeling
JC Dearden - Advances in QSAR Modeling: Applications in …, 2017 - Springer
Topological indices (TIs) are numerical representations of the topology of a molecule, and
are calculated from the heavy atom graphical depiction of the molecule. One of the first TIs …
are calculated from the heavy atom graphical depiction of the molecule. One of the first TIs …
Design of curcumin and flavonoid derivatives with acetylcholinesterase and beta-secretase inhibitory activities using in silico approaches
Acetylcholinesterase (AChE) and beta-secretase (BACE-1) are the two crucial enzymes
involved in the pathology of Alzheimer's disease. The former is responsible for many defects …
involved in the pathology of Alzheimer's disease. The former is responsible for many defects …
Advances in quantitative structure–activity relationship models of anti-Alzheimer's agents
Introduction: Alzheimer's disease (AD) is one of the lethal diseases, mainly affecting older
people. The unclear root cause and involvement of various enzymes in the pathological …
people. The unclear root cause and involvement of various enzymes in the pathological …
Computer-aided drug design applied to marine drug discovery: Meridianins as Alzheimer's disease therapeutic agents
L Llorach-Pares, A Nonell-Canals… - Marine drugs, 2017 - mdpi.com
Computer-aided drug discovery/design (CADD) techniques allow the identification of natural
products that are capable of modulating protein functions in pathogenesis-related pathways …
products that are capable of modulating protein functions in pathogenesis-related pathways …
A multi-layered variable selection strategy for QSAR modeling of butyrylcholinesterase inhibitors
Background: Alzheimer's disease (AD), a neurological disorder, is the most common cause
of senile dementia. Butyrylcholinesterase (BuChE) enzyme plays a vital role in regulating …
of senile dementia. Butyrylcholinesterase (BuChE) enzyme plays a vital role in regulating …
Development of 3D-QSAR model for acetylcholinesterase inhibitors using a combination of fingerprint, molecular docking, and structure-based pharmacophore …
Acetylcholinesterase (AChE), a serine hydrolase vital for regulating the neurotransmitter
acetylcholine in animals, has been used as a target for drugs and pesticides. With the …
acetylcholine in animals, has been used as a target for drugs and pesticides. With the …
Modeling in vitro inhibition of butyrylcholinesterase using molecular docking, multi-linear regression and artificial neural network approaches
Butyrylcholinesterase (BChE) has been an important protein used for development of anti-
cocaine medication. Through computational design, BChE mutants with∼ 2000-fold …
cocaine medication. Through computational design, BChE mutants with∼ 2000-fold …
QSAR, docking, dynamic simulation and quantum mechanics studies to explore the recognition properties of cholinesterase binding sites
J Correa-Basurto, M Bello… - Chemico-biological …, 2014 - Elsevier
A set of 84 known N-aryl-monosubstituted derivatives (42 amides: series 1 and 2, and 42
imides: series 3 an 4, from maleic and succinic anhydrides, respectively) that display …
imides: series 3 an 4, from maleic and succinic anhydrides, respectively) that display …