4.7 Article

Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Medicinal

Improvement of the Structure Generator DAECS with Respect to Structural Diversity

Takahiro Inoue et al.

Summary: The paper presents a method to generate more diverse structures through the DAECS workflow by introducing new structural modification rules and an algorithm. The addition of bond contraction and ring mergence rules, along with restricting the search area and clustering structures using generative topographic mapping, improves the structural diversity for drug discovery applications.

MOLECULAR INFORMATICS (2021)

Review Chemistry, Medicinal

Inverse-QSPR for de novo Design: A Review

Philippe Gantzer et al.

MOLECULAR INFORMATICS (2020)

Article Biochemical Research Methods

SciPy 1.0: fundamental algorithms for scientific computing in Python

Pauli Virtanen et al.

NATURE METHODS (2020)

Article Chemistry, Multidisciplinary

Modelling of ready biodegradability based on combined public and industrial data sources

F. Lunghini et al.

SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2020)

Article Chemistry, Medicinal

Generative Network Complex for the Automated Generation of Drug-like Molecules

Kaifu Gao et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

Article Chemistry, Medicinal

GuacaMol: Benchmarking Models for de Novo Molecular Design

Nathan Brown et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Biochemistry & Molecular Biology

MoleGear: A Java-Based Platform for Evolutionary De Novo Molecular Design

Yunhan Chu et al.

MOLECULES (2019)

Article Chemistry, Physical

Application of an inverse-design method to optimizing porphyrins in dye-sensitized solar cells

Chencheng Fan et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Chemistry, Multidisciplinary

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

Rafael Gomez-Bombarelli et al.

ACS CENTRAL SCIENCE (2018)

Article Automation & Control Systems

On a simple approach for determining applicability domain of QSAR models

Kunal Roy et al.

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2015)

Article Chemistry, Medicinal

QSAR Modeling: Where Have You Been? Where Are You Going To?

Artem Cherkasov et al.

JOURNAL OF MEDICINAL CHEMISTRY (2014)

Article Chemistry, Medicinal

Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR

Tomoyuki Miyao et al.

MOLECULAR INFORMATICS (2014)

Article Chemistry, Multidisciplinary

Molpher: a software framework for systematic chemical space exploration

David Hoksza et al.

JOURNAL OF CHEMINFORMATICS (2014)

Article Mathematics, Interdisciplinary Applications

Hellinger Distance and Non-informative Priors

Arkady Shemyakin

BAYESIAN ANALYSIS (2014)

Article Chemistry, Medicinal

Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?

Alexandre Varnek et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Medicinal

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Lars Ruddigkeit et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Biochemical Research Methods

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

Markus Hartenfeller et al.

PLOS COMPUTATIONAL BIOLOGY (2012)

Article Computer Science, Artificial Intelligence

LIBSVM: A Library for Support Vector Machines

Chih-Chung Chang et al.

ACM TRANSACTIONS ON INTELLIGENT SYSTEMS AND TECHNOLOGY (2011)

Review Chemistry, Multidisciplinary

Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction

Alan R. Katritzky et al.

CHEMICAL REVIEWS (2010)

Article Energy & Fuels

Improved Prediction of Hydrocarbon Flash Points from Boiling Point Data

Felix A. Carroll et al.

ENERGY & FUELS (2010)

Correction Engineering, Chemical

QSPR Flash Point Prediction of Solvents Using Topological Indices for Application in Computer Aided Molecular Design (vol 48, pg 7378, 2009)

Suhani J. Patel et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2010)

Article Chemistry, Medicinal

ISIDA Property-Labelled Fragment Descriptors

Fiorella Ruggiu et al.

MOLECULAR INFORMATICS (2010)

Article Engineering, Chemical

QSPR Flash Point Prediction of Solvents Using Topological Indices for Application in Computer Aided Molecular Design

Suhani J. Patel et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2009)

Article Chemistry, Medicinal

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

Dragos Horvath et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)

Article Chemistry, Medicinal

ISIDA - Platform for virtual screening based on fragment and pharmacophoric descriptors

Alexandre Varnek et al.

CURRENT COMPUTER-AIDED DRUG DESIGN (2008)

Review Chemistry, Medicinal

Principles of QSAR models validation: internal and external

Paola Gramatica

QSAR & COMBINATORIAL SCIENCE (2007)

Article Chemistry, Medicinal

The molecule evoluator.: An interactive evolutionary algorithm for the design of drug-like molecules

EW Lameijer et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)

Review Biochemistry & Molecular Biology

Molecular similarity and diversity in chemoinformatics: From theory to applications

AG Maldonado et al.

MOLECULAR DIVERSITY (2006)

Review Engineering, Chemical

A review of estimation methods for flash points and flammability limits

M Vidal et al.

PROCESS SAFETY PROGRESS (2004)

Article Chemistry, Multidisciplinary

A unique equation to estimate flash points of selected pure liquids application to the correction of probably erroneous flash point values

L Catoire et al.

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2004)

Review Chemistry, Medicinal

Approaches to measure chemical similarity - A review

N Nikolova et al.

QSAR & COMBINATORIAL SCIENCE (2004)

Article Chemistry, Multidisciplinary

Property distributions: Differences between drugs, natural products, and molecules from combinatorial chemistry

M Feher et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)