Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species

Prado-Prado, Francisco J.; Garcı́a-Mera, Xerardo; González-Dı́az, Humberto

doi:10.1016/j.bmc.2010.01.068

Cited by 105 publications

(54 citation statements)

References 46 publications

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“…The principal difference between the TOPS-MODE and MARCH-INSIDE approaches is that the first uses a matrix based on the connectivity of bonds, weighting them with physicochemical properties, whereas the calculation of spectral moments in MARCH-INSIDE employs a matrix based on the connectivity between atoms taking into account the direction of this connectivity, and computing the absolute probabilities with which the atoms placed at different distances affect their contributions to the molecular property in question [116]. Anyhow, MARCH-INSIDE has demonstrated to be as efficient as TOPS-MODE for gathering quantitative contributions to the desired activity [117]. Here, one should point out that the calculation of fragment contributions to the activity has one important objective, i.e.…”

Section: Spectral Momentsmentioning

confidence: 98%

Role of Ligand-Based Drug Design Methodologies toward the Discovery of New Anti- Alzheimer Agents: Futures Perspectives in Fragment-Based Ligand Design

Speck‐Planche

Luan²,

Cordeiro³

2012

CMC

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Alzheimer's disease (AD), a degenerative disease affecting the brain, is the single most common source of dementia in adults. The cause and the progression of AD still remains a mystery among medical experts. As a result, a cure has not yet been discovered, even after decade's worth of research that started since 1906, when the disease was first identified. Despite the efforts of the scientific community, several of the biological receptors associated with AD have not been sufficiently studied to date, limiting in turn the design of new and more potent anti-AD agents. Thus, the search for new drug candidates as inhibitors of different targets associated with AD constitutes an essential part towards the discovery of new and more efficient anti-AD therapies. The present work is focused on the role of the Ligand-Based Drug Design (LBDD) methodologies which have been applied for the elucidation of new molecular entities with high inhibitory activity against targets related with AD. Particular emphasis is given also to the current state of fragment-based ligand approaches as alternatives of the Fragment-Based Drug Discovery (FBDD) methodologies. Finally, several guidelines are offered to show how the use of fragment-based descriptors can be determinant for the design of multi-target inhibitors of proteins associated with AD.

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Section: Spectral Momentsmentioning

confidence: 98%

Role of Ligand-Based Drug Design Methodologies toward the Discovery of New Anti- Alzheimer Agents: Futures Perspectives in Fragment-Based Ligand Design

Speck‐Planche

Luan²,

Cordeiro³

2012

CMC

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“…This fact indicates that the descriptors used in the model are very sensitive to structural changes in both: the molecule and the protein. Our model is a good example of multi-target model [146][147][148][149][150][151][152][153] because any compound can be predicted as possible anti-herpes agent against more than one target. For this reason, our model allows the design of novel anti-herpes agents in both ways: design of anti-herpes inhibitors against a specific target or design of multi-target anti-herpes inhibitors.…”

Section: Structural Interpretation Of the Descriptors In The Modelmentioning

confidence: 99%

Application of Bioinformatics for the Search of Novel Anti-Viral Therapies: Rational Design of Anti-Herpes Agents

Cordeiro¹

2011

CBIO

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Human herpes viruses (HHV) are leading cause of human viral diseases, second after influenza and cold viruses. They cause overt disease or can remain silent for many years waiting for reactivation. HHV are associated to several side-effects or co-conditions like Alzheimer's disease, cholangiocarcinoma and pancreatic cancer, and with the time, they have become resistant to the available commercial drugs like acyclovir, whose final target is the DNApolymerase. For this reason there is an increasing interest for the search of novel compounds against herpes viruses. In this sense, Bioinformatics is determinant for a better understanding of the mechanisms of resistance, and also for the search of new biomolecular targets for the design of more potent and versatile anti-herpes agents. This review is focused on the role of Bioinformatics toward the design of compounds with anti-herpetic activity and also we propose a model based fragment descriptors for the design, search and prediction of anti-herpes compounds through the inhibition of 5 targets belonging to different herpes viruses.

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“…In other recent issue, guestedited by González-Díaz [37] a series of papers devoted to QSAR/QSPR techniques for low-molecular-weight drugs [37][38][39][40][41][42][43][44][45][46] was published. Most recently, Prado-Prado et al [47] have published an mt-QSAR for anti-parasitic drugs. This year, another issue [48] has been published, focusing on QSAR/QSPR models and graph theory used to approach Drug ADMET processes and Metabolomics [49][50][51][52][53][54][55][56].…”

Section: Introductionmentioning

confidence: 99%

Review of Synthesis, Biological Assay and QSAR Studies of β-Secretase Inhibitors

Nino¹,

Garcia-Pintos²,

Rodríguez‐Borges³

et al. 2011

CAD

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Alzheimer's disease (AD) is highly complex. While several pathologies characterize this disease, amyloid plaques, composed of the β-amyloid peptide, are hallmark neuropathological lesions in Alzheimer's disease brain. Indeed, a wealth of evidence suggests that β-amyloid is central to the pathophysiology of AD and is likely to play an early role in this intractable neurodegenerative disorder. The BACE-1 enzyme is essential for the generation of β-amyloid. BACE-1 knockout mice do not produce β-amyloid and are free from Alzheimer's associated pathologies, including neuronal loss and certain memory deficits. The fact that BACE-1 initiates the formation of β-amyloid, and the observation that BACE-1 levels are elevated in this disease provide direct and compelling reasons to develop therapies directed at BACE-1 inhibition, thus reducing β-amyloid and its associated toxicities. In this sense, quantitative structure-activity relationships (QSAR) could play an important role in studying these β-secretase inhibitors. QSAR models are necessary in order to guide the β-secretase synthesis. This work is aimed at reviewing different design and synthesis and computational studies for a very large and heterogeneous series of β-secretase inhibitors. First, we review design, synthesis, and Biological assay of β-secretase inhibitors. Next, we review 2D QSAR, 3D QSAR, CoMFA, CoMSIA and Docking with different compounds to find out the structural requirements. Next, we review QSAR studies using the method of Linear Discriminant Analysis (LDA) in order to understand the essential structural requirement for receptor binding for β- secretase inhibitors.

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Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species

Cited by 105 publications

References 46 publications

Role of Ligand-Based Drug Design Methodologies toward the Discovery of New Anti- Alzheimer Agents: Futures Perspectives in Fragment-Based Ligand Design

Role of Ligand-Based Drug Design Methodologies toward the Discovery of New Anti- Alzheimer Agents: Futures Perspectives in Fragment-Based Ligand Design

Application of Bioinformatics for the Search of Novel Anti-Viral Therapies: Rational Design of Anti-Herpes Agents

Review of Synthesis, Biological Assay and QSAR Studies of β-Secretase Inhibitors

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Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species

Cited by 105 publications

References 46 publications

Role of Ligand-Based Drug Design Methodologies toward the Discovery of New Anti- Alzheimer Agents: Futures Perspectives in Fragment-Based Ligand Design

Role of Ligand-Based Drug Design Methodologies toward the Discovery of New Anti- Alzheimer Agents: Futures Perspectives in Fragment-Based Ligand Design

Application of Bioinformatics for the Search of Novel Anti-Viral Therapies: Rational Design of Anti-Herpes Agents

Review of Synthesis, Biological Assay and QSAR Studies of &#946;-Secretase Inhibitors

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Review of Synthesis, Biological Assay and QSAR Studies of β-Secretase Inhibitors