Machine learning for the prediction of molecular dipole moments obtained by density functional theory

Combating breast cancer with non-steroidal aromatase inhibitors (NSAIs): Understanding the chemico-biological interactions through comparative SAR/QSAR study

(2017) Nilanjan Adhikari et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry

(2017) Maho Nakata et al.   Journal of Chemical Information and Modeling

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

(2017) Felix A. Faber et al.   Journal of Chemical Theory and Computation

The effect of desolvation on the binding of inhibitors to HIV-1 protease and cyclin-dependent kinases: Causes of resistance

(2016) Clifford W. Fong   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

QSPR between molecular structures of polymers and micellar properties based on block unit autocorrelation (BUA) descriptors

(2016) Wensheng Wu et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

(2016) Florbela Pereira et al.   Journal of Chemical Information and Modeling

Molecular Engineering of Mechanochromic Materials by Programmed C–H Arylation: Making a Counterpoint in the Chromism Trend

(2016) Jie Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Light-induced dipole moment modulation in diarylethenes: a fundamental study

(2016) Andrea Bianco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental and theoretical study of hydroxyquinolines: hydroxyl group position dependent dipole moment and charge-separation in the photoexcited state leading to fluorescence

(2016) Mohan Singh Mehata et al.   Methods and Applications in Fluorescence

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   Annual Review of Materials Research

Materials Informatics: The Materials “Gene” and Big Data

(2015) Krishna Rajan   Annual Review of Materials Research

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

(2015) Lei Cheng et al.   Journal of Physical Chemistry Letters

Defining Known Drug Space Using DFT

(2015) Anna M. Matuszek et al.   Molecular Informatics

A QSPR approach for the fast estimation of DFT/NBO partial atomic charges

(2014) Qingyou Zhang et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Fast and accurate generation ofab initioquality atomic charges using nonparametric statistical regression

(2013) Brajesh K. Rai et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

LIBSVM

(2012) Chih-Chung Chang et al.   ACM Transactions on Intelligent Systems and Technology

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electric Field Poled Organic Electro-optic Materials: State of the Art and Future Prospects

(2009) Larry R. Dalton et al.   CHEMICAL REVIEWS

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Benchmarking the Reliability of QikProp. Correlation between Experimental and Predicted Values

(2007) Leukothea Ioakimidis et al.   Quantitative structure-activity relationships & combinatorial science