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Influence of spatial information coding into 2D and 3D descriptors for QSAR modelling purposesInfluência da codificação de informações espaciais em descritores 2D e 3D para fins de modelagem QSAR
(Universidade Federal de LavrasPrograma de Pós-graduação em AgroquímicaUFLAbrasilDepartamento de Química, 2023)
MIA-QSAR modeling of activities of a series of AZT analogues: bi- and multilinear PLS regression
(Taylor & Francis, 2020)
Fragment-based QSAR: perspectives in drug design
(SpringerDordrecht, 2009-08)
Drug design is a process driven by innovation and technological breakthroughs involving a combination of advanced experimental and computational methods. A broad variety of medicinal chemistry approaches can be used for ...
Modelagem racional de novos dipeptídeos modificados como inibidores da enzima conversora de angiotensina
(UNIVERSIDADE FEDERAL DE LAVRASDQI - Programa de Pós-graduaçãoUFLABRASIL, 2013)
Methodologies QSAR/QSPR/QSTR: Current state and perspectives
(Nova Science Publishers, Inc., 2008-08)
The structure-properties relationships have since long been considered a vital component of drug discovery and development, providing significant insights into the role of molecular properties in the biological activity ...
QSAR Classification Models for Predicting the Activity of Inhibitors of Beta-Secretase (BACE1) Associated with Alzheimer’s Disease
(Nature Publishing Group, 2019-06-24)
Alzheimer’s disease is one of the most common neurodegenerative disorders in elder population. The β-site amyloid cleavage enzyme 1 (BACE1) is the major constituent of amyloid plaques and plays a central role in this brain ...
Antiprotozoal QSAR modelling for trypanosomiasis (Chagas disease) based on thiosemicarbazone and thiazole derivatives
(Elsevier Science Inc., 2021-03)
Chagas disease, caused by the protozoan parasite Trypanosoma cruzi, remains a neglected endemic infection that affects around 8 million people worldwide and causes 12,000 premature deaths per year. Traditional chemotherapy ...
Core electron binding energy (CEBE) as descriptors in quantitative structure-activity relationship (QSAR) analysis of cytotoxicities of a series of simple phenols
(Wiley-v C H Verlag GmbhWeinheimAlemanha, 2007)
Virtual screening and its integration with modern drug design technologies
(Bentham Science PublishingSharjah, 2008-01)
Drug discovery is a highly complex and costly process, which demands integrated efforts in several relevant aspects involving innovation, knowledge, information, technologies, expertise, R&D investments and management ...
3D-QSAR design of novel antiepileptic sulfamides
(Pergamon-Elsevier Science Ltd, 2007-02-01)
A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was ...