Adaptive matrix metrics for molecular descriptor assessment in QSPR classification

نویسندگان
چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Adaptive matrix metrics for molecular descriptor assessment in QSPR classification

QSPR methods represent a useful approach in the drug discovery process, since they allow predicting in advance biological or physicochemical properties of a candidate drug. For this goal, it is necessary that the QSPR method be as accurate as possible to provide reliable predictions. Moreover, the selection of the molecular descriptors is an important task to create QSPR prediction models of lo...

متن کامل

Empirical Analysis of Descriptor Spaces and Metrics for Image Classification

The objective of this work is to devise an approach for measuring similarity of low-level content features in multi-descriptor spaces. Since no single descriptor is able to represent all the properties and patterns encapsulated in natural images, the combination of several descriptors appears to be a sensible strategy to increase their discrimination power and classification properties. We are ...

متن کامل

LOAD: Local orientation adaptive descriptor for texture and material classification

In this paper, we propose a novel local feature, called Local Orientation Adaptive Descriptor (LOAD), to capture regional texture in an image. In LOAD, we proposed to define point description on an Adaptive Coordinate System (ACS), adopt a binary sequence descriptor to capture relationships between one point and its neighbors and use multi-scale strategy to enhance the discriminative power of t...

متن کامل

Molecular topology, a novel descriptor for compound quality assessment

The pharmaceutical industry is currently facing a high clinical attrition rate. In order to prevent the late-stage clinical failure, many investigations on compound quality and druglikeness of compounds have been carried out. It has been widely accepted that molecular size and lipophilicity plays an important role in compound quality. Many attempts have been done to find out other factors which...

متن کامل

Adaptive Metrics for Adaptive Samples

We generalize the local-feature size definition of adaptive sampling used in surface reconstruction to relate it to an alternative metric on Euclidean space. In the new metric, adaptive samples become uniform samples, making it simpler both to give adaptive sampling versions of homological inference results and to prove topological guarantees using the theory of critical points to distance func...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Journal of Cheminformatics

سال: 2010

ISSN: 1758-2946

DOI: 10.1186/1758-2946-2-s1-p47