Search results for "QSAR"

Hits ?▲	Authors	Title	Venue	Year	Link
15	Kristijan Vukovic, Domenico Gadaleta, Emilio Benfenati	Methodology of aiQSAR: a group-specific approach to QSAR modelling.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
15	Shangjie Ai, Guanfei Lin, Yong Bai, Xiande Liu, Linghua Piao	QSAR Classification-Based Virtual Screening Followed by Molecular Docking Identification of Potential COX-2 Inhibitors in a Natural Product Library.	J. Comput. Biol.	2019	DBLP DOI BibTeX RDF
15	Bello Abdullahi Umar, Adamu Uzairu, Gideon Adamu Shallangwa, Uba Sani	QSAR modeling for the prediction of pGI50 activity of compounds on LOX IMVI cell line and ligand-based design of potent compounds using in silico virtual screening.	Netw. Model. Anal. Health Informatics Bioinform.	2019	DBLP DOI BibTeX RDF
15	Davide Ballabio, Matteo Cassotti, Viviana Consonni, Roberto Todeschini	QSAR fish toxicity.		2019	DOI RDF
15	Davide Ballabio, Matteo Cassotti, Viviana Consonni, Roberto Todeschini	QSAR aquatic toxicity.		2019	DOI RDF
15	María Jimena Martínez, Julieta Sol Dussaut, Ignacio Ponzoni	Biclustering as Strategy for Improving Feature Selection in Consensus QSAR Modeling.	Electron. Notes Discret. Math.	2018	DBLP DOI BibTeX RDF
15	Petar Zuvela, Jonathan David, Ming Wah Wong	Interpretation of ANN-based QSAR models for prediction of antioxidant activity of flavonoids.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
15	David A. Winkler	Sparse QSAR modelling methods for therapeutic and regenerative medicine.	J. Comput. Aided Mol. Des.	2018	DBLP DOI BibTeX RDF
15	Mohammad Amin Valizade Hasanloei, Razieh Sheikhpour, Mehdi Agha Sarram, Elnaz Sheikhpour, Hamdollah Sharifi	A combined Fisher and Laplacian score for feature selection in QSAR based drug design using compounds with known and unknown activities.	J. Comput. Aided Mol. Des.	2018	DBLP DOI BibTeX RDF
15	Irene Luque Ruiz, Miguel Ángel Gómez-Nieto	Regression Modelability Index: A New Index for Prediction of the Modelability of Data Sets in the Development of QSAR Regression Models.	J. Chem. Inf. Model.	2018	DBLP DOI BibTeX RDF
15	Domenico Gadaleta, Serena Manganelli, Alessandra Roncaglioni, Cosimo Toma, Emilio Benfenati, Enrico Mombelli	QSAR Modeling of ToxCast Assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis.	J. Chem. Inf. Model.	2018	DBLP DOI BibTeX RDF
15	Gurminder Kaur, Elumalai Pavadai, Sergio Wittlin, Kelly Chibale	3D-QSAR Modeling and Synthesis of New Fusidic Acid Derivatives as Antiplasmodial Agents.	J. Chem. Inf. Model.	2018	DBLP DOI BibTeX RDF
15	Iván Olier, Noureddin Sadawi, G. Richard J. Bickerton, Joaquin Vanschoren, Crina Grosan, Larisa N. Soldatova, Ross D. King	Meta-QSAR: a large-scale application of meta-learning to drug design and discovery.	Mach. Learn.	2018	DBLP DOI BibTeX RDF
15	Oriol López-Massaguer, Ferran Sanz, Manuel Pastor	An automated tool for obtaining QSAR-ready series of compounds using semantic web technologies.	Bioinform.	2018	DBLP DOI BibTeX RDF
15	Liang-Yong Xia, Qing-Yong Wang	QSAR Classification Modeling for Bioactivity of Molecular Structure via SPL-Logsum.	CoRR	2018	DBLP BibTeX RDF
15	M. Asadollahi-Baboli, S. Dehnavi	Docking and QSAR analysis of tetracyclic oxindole derivatives as α-glucosidase inhibitors.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Adnane Aouidate, Adib Ghaleb, Mounir Ghamali, Abdellah Ousaa, M'barek Choukrad, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi	3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Rajesh B. Patil, Euzébio G. Barbosa, Jaiprakash N. Sangshetti, Sanjay D. Sawant, Vishal P. Zambre	LQTA-R: A new 3D-QSAR methodology applied to a set of DGAT1 inhibitors.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Wei Li 0137, Xue Liu, Muhammad R. Suleiman, JiYue Shi, YanQiu Meng, Jian Wang 0019	Computational investigation of TGF-β receptor inhibitors for treatment of idiopathic pulmonary fibrosis: Field-based QSAR model and molecular dynamics simulation.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Burçin Türkmenoglu, Yahya Güzel	Molecular docking and 4D-QSAR studies of metastatic cancer inhibitor thiazoles.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Ismail Daoud, Nadjib Melkemi, Toufik Salah, Said Ghalem	Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Mladan Golubovic, Milan Lazarevic, Dragan Zlatanovic, Dane Krtinic, Viktor Stoickov, Bojan Mladenovic, Dragan J. Milic, Dusan Sokolovic, Aleksandar M. Veselinovic	The anesthetic action of some polyhalogenated ethers - Monte Carlo method based QSAR study.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Deepak Reddy Gade, Amareswararao Makkapati, Rajesh Babu Yarlagadda, Godefridus J. Peters, B. S. Sastry, V. V. S. Rajendra Prasad	Elucidation of chemosensitization effect of acridones in cancer cell lines: Combined pharmacophore modeling, 3D QSAR, and molecular dynamics studies.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	T. K. Shameera Ahamed, Vijisha K. Rajan, K. Sabira, K. Muraleedharan	QSAR classification-based virtual screening followed by molecular docking studies for identification of potential inhibitors of 5-lipoxygenase.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Mingxing Wang, Ying Wang, Dejiang Kong, Hailun Jiang, Jian Wang 0019, Mao-Sheng Cheng	In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Hong-Lian Li, Xiu-Bo Chen, Wen-Yan Jin, Hui Zhou, Ying Ma, Run-Ling Wang	3D QSAR Pharmacophore Based Virtual Screening for Identification of Potential Inhibitors for CDC25B.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Alla P. Toropova, Andrey A. Toropov	CORAL: QSAR models for carcinogenicity of organic compounds for male and female rats.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Srilata Ballu, Ramesh Itteboina, Sree Kanth Sivan, Vijjulatha Manga	Rational design of methicillin resistance staphylococcus aureus inhibitors through 3D-QSAR, molecular docking and molecular dynamics simulations.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	T. V. Ajay Kumar, Alias Anand S. Athavan, C. Loganathan, K. Saravanan, S. Kabilan, V. Parthasathy	Design, 3D QSAR modeling and docking of TGF-β type I inhibitors to target cancer.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Aicha Laoud, Fouad Ferkous, Laura Maccari, Giorgio Maccari, Youcef Saihi, Khaireddine Kraim	Identification of novel nt-MGAM inhibitors for potential treatment of type 2 diabetes: Virtual screening, atom based 3D-QSAR model, docking analysis and ADME study.	Comput. Biol. Chem.	2018	DBLP DOI BibTeX RDF
15	Fahimeh Ghasemi, Alireza Mehridehnavi, Afshin Fassihi, Horacio Emilio Pérez Sánchez	Deep neural network in QSAR studies using deep belief network.	Appl. Soft Comput.	2018	DBLP DOI BibTeX RDF
15	Madhulata Kumari, Neeraj Tiwari, Subhash Chandra, Naidu Subbarao	Comparative analysis of machine learning based QSAR models and molecular docking studies to screen potential anti-tubercular inhibitors against InhA of mycobacterium tuberculosis.	Int. J. Comput. Biol. Drug Des.	2018	DBLP DOI BibTeX RDF
15	Samina Kausar, André O. Falcão	An automated framework for QSAR model building.	J. Cheminformatics	2018	DBLP DOI BibTeX RDF
15	Ilya A. Balabin, Richard S. Judson	Exploring non-linear distance metrics in the structure-activity space: QSAR models for human estrogen receptor.	J. Cheminformatics	2018	DBLP DOI BibTeX RDF
15	Sehan Lee, Mace G. Barron	3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein-ligand interactions.	J. Cheminformatics	2018	DBLP DOI BibTeX RDF
15	M. C. Sharma, S. Jain, R. Sharma	Trifluorophenyl-based inhibitors of dipeptidyl peptidase-IV as antidiabetic agents: 3D-QSAR COMFA, CoMSIA methodologies.	Netw. Model. Anal. Health Informatics Bioinform.	2018	DBLP DOI BibTeX RDF
15	Víctor Sebastián-Pérez, María Jimena Martínez, Carmen Gil, Nuria E. Campillo, Ana Martínez, Ignacio Ponzoni	QSAR Modelling for Drug Discovery: Predicting the Activity of LRRK2 Inhibitors for Parkinson's Disease Using Cheminformatics Approaches.	PACBB	2018	DBLP DOI BibTeX RDF
15	Ali Rahmouni, Moufida Touhami, Tahar Benaissa	Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives.	Int. J. Chemoinformatics Chem. Eng.	2017	DBLP DOI BibTeX RDF
15	Hui-Hui Hsu, Yen-Chao Hsu, Li-Jen Chang, Jinn-Moon Yang	An integrated approach with new strategies for QSAR models and lead optimization.	BMC Genom.	2017	DBLP DOI BibTeX RDF
15	Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath	Exploring differential evolution for inverse QSAR analysis.	F1000Research	2017	DBLP DOI BibTeX RDF
15	Pavel Sidorov, Birgit Viira, Elisabeth Davioud-Charvet, Uko Maran, Gilles Marcou, Dragos Horvath, Alexandre Varnek	QSAR modeling and chemical space analysis of antimalarial compounds.	J. Comput. Aided Mol. Des.	2017	DBLP DOI BibTeX RDF
15	Miki Akamatsu, Tudor I. Oprea	Obituary: Toshio Fujita, QSAR pioneer.	J. Comput. Aided Mol. Des.	2017	DBLP DOI BibTeX RDF
15	Kyoungyeul Lee, Minho Lee 0002, Dongsup Kim	Utilizing random Forest QSAR models with optimized parameters for target identification and its application to target-fishing server.	BMC Bioinform.	2017	DBLP DOI BibTeX RDF
15	Peter Gedeck, Suzanne Skolnik, Stephane Rodde	Developing Collaborative QSAR Models Without Sharing Structures.	J. Chem. Inf. Model.	2017	DBLP DOI BibTeX RDF
15	Ying Dong, Bingren Xiang, Ding Du	PVLOO-Based Training Set Selection Improves the External Predictability of QSAR/QSPR Models.	J. Chem. Inf. Model.	2017	DBLP DOI BibTeX RDF
15	Stefano E. Rensi, Russ B. Altman	Shallow Representation Learning via Kernel PCA Improves QSAR Modelability.	J. Chem. Inf. Model.	2017	DBLP DOI BibTeX RDF
15	Eric J. Martin, Valery R. Polyakov, Li Tian, Rolando C. Perez	Profile-QSAR 2.0: Kinase Virtual Screening Accuracy Comparable to Four-Concentration IC50s for Realistically Novel Compounds.	J. Chem. Inf. Model.	2017	DBLP DOI BibTeX RDF
15	Iván Olier, Noureddin Sadawi, G. Richard J. Bickerton, Joaquin Vanschoren, Crina Grosan, Larisa N. Soldatova, Ross D. King	Meta-QSAR: a large-scale application of meta-learning to drug design and discovery.	CoRR	2017	DBLP BibTeX RDF
15	Garrett B. Goh, Charles Siegel, Abhinav Vishnu, Nathan Oken Hodas, Nathan A. Baker	Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models.	CoRR	2017	DBLP BibTeX RDF
15	Shuqun Zhang, Zichun Lin, Yinglan Pu, Yunqin Zhang, Li Zhang, Zhili Zuo	Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors.	Comput. Biol. Chem.	2017	DBLP DOI BibTeX RDF
15	Wen Zhang, Kai-Xiong Qiu, Fang Yu, Xiao-Guang Xie, Shuqun Zhang, Ya-Juan Chen, Hui-Ding Xie	Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies.	Comput. Biol. Chem.	2017	DBLP DOI BibTeX RDF
15	Trupti S. Chitre, Kalyani D. Asgaonkar, Shital M. Patil, Shiva Kumar, Vijay M. Khedkar, Dinesh R. Garud	QSAR, docking studies of 1, 3-thiazinan-3-yl isonicotinamide derivatives for antitubercular activity.	Comput. Biol. Chem.	2017	DBLP DOI BibTeX RDF
15	Somayeh Zare, Masood Fereidoonnezhad, Davoud Afshar, Zahra Ramezani	A comparative QSAR analysis and molecular docking studies of phenyl piperidine derivatives as potent dual NK1R antagonists/serotonin transporter (SERT) inhibitors.	Comput. Biol. Chem.	2017	DBLP DOI BibTeX RDF
15	Rohini Rondla, Lavanya Souda PadmaRao, Vishwanath Ramatenki, Aboubakr Haredi-Abdel-Monsef, Sarita Rajender Potlapally, Uma Vuruputuri	Selective ATP competitive leads of CDK4: Discovery by 3D-QSAR pharmacophore mapping and molecular docking approach.	Comput. Biol. Chem.	2017	DBLP DOI BibTeX RDF
15	Joanna Matysiak, Alicja Skrzypek, Pawel Tarasiuk, Mariusz Mojzych	QSAR study of pyrazolo[4, 3-e][1, 2, 4]triazine sulfonamides against tumor-associated human carbonic anhydrase isoforms IX and XII.	Comput. Biol. Chem.	2017	DBLP DOI BibTeX RDF
15	Hamidreza Ghafouri, Mohsen Ranjbar, Amirhossein Sakhteman	3D-QSAR studies of some reversible Acetyl cholinesterase inhibitors based on CoMFA and ligand protein interaction fingerprints using PC-LS-SVM and PLS-LS-SVM.	Comput. Biol. Chem.	2017	DBLP DOI BibTeX RDF
15	Ravichand Palakurti, Ramakrishna Vadrevu	Pharmacophore based 3D-QSAR modeling, virtual screening and docking for identification of potential inhibitors of β-secretase.	Comput. Biol. Chem.	2017	DBLP DOI BibTeX RDF
15	Santhosh Kumar Nagarajan, Sathya Babu, Honglae Sohn, Panneer Devaraju, Thirumurthy Madhavan	3D-QSAR studies on indole and 7-azoindole derivatives as ROCK-2 inhibitors: An integrative computational approach.	Comput. Biol. Chem.	2017	DBLP DOI BibTeX RDF
15	Shravan Kumar Gunda, Manasa Reddy Gummi, Jaheer Mohmed, Ayub Shaik	3D-QSAR (CoMFA, CoMSIA) and molecular docking studies of natural flavonoid derivatives to explore structural requirements for MCF-7 cell line inhibition.	Int. J. Comput. Biol. Drug Des.	2017	DBLP DOI BibTeX RDF
15	Pavithra K. Balasubramanian, Anand Balupuri, Hee-Young Kang, Seung Joo Cho	Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors.	BMC Syst. Biol.	2017	DBLP DOI BibTeX RDF
15	M. C. Sharma, Dharm V. Kohli	Prediction of structural requirements of AT1 receptor through application of pharmacophore-based 3D-QSAR studies.	Netw. Model. Anal. Health Informatics Bioinform.	2017	DBLP DOI BibTeX RDF
15	M. C. Sharma, S. Sharma	Exploration of new scaffolds pyrazole derivatives containing thiourea skeleton as anticancer activity using QSAR approach.	Netw. Model. Anal. Health Informatics Bioinform.	2017	DBLP DOI BibTeX RDF
15	Fiorella Cravero, María Jimena Martínez, Mónica Fátima Díaz, Ignacio Ponzoni	QSAR Classification Models for Predicting Affinity to Blood or Liver of Volatile Organic Compounds in e-Health.	IWBBIO (2)	2017	DBLP DOI BibTeX RDF
15	Rafael Dolezal, Jiri Krenek, Veronika Racakova, Natalie Karaskova, Nadezhda V. Maltsevskaya, Michaela Melikova, Karel Kolar, Jan Trejbal, Kamil Kuca	ANN and GMDH Algorithms in QSAR Analyses of Reactivation Potency for Acetylcholinesterase Inhibited by VX Warfare Agent.	ICCCI (2)	2017	DBLP DOI BibTeX RDF
15	Anamika Basu, Anasua Sarkar, Piyali Basak	QSAR Model for Mast Cell Stabilizing Activity of Indolecarboxamidotetrazole Compounds on Human Basophils.	CICBA (2)	2017	DBLP DOI BibTeX RDF
15	Tiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, Enric Gibert, Pietro Cozzini, F. Javier Luque	Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR.	J. Comput. Chem.	2016	DBLP DOI BibTeX RDF
15	Gregory Sliwoski, Jeffrey L. Mendenhall, Jens Meiler	Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
15	Sehan Lee, Mace G. Barron	A mechanism-based 3D-QSAR approach for classification and prediction of acetylcholinesterase inhibitory potency of organophosphate and carbamate analogs.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
15	Ann E. Cleves, Ajay N. Jain	Extrapolative prediction using physically-based QSAR.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
15	Jon G. Wilkes, Iva B. Stoyanova-Slavova, Dan A. Buzatu	Alignment-independent technique for 3D QSAR analysis.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
15	Kopal Joshi, Sukriti Goyal, Sonam Grover, Salma Jamal, Aditi Singh, Pawan Dhar, Abhinav Grover	Novel group-based QSAR and combinatorial design of CK-1δ inhibitors as neuroprotective agents.	BMC Bioinform.	2016	DBLP DOI BibTeX RDF
15	Houda Labjar, Mohamed Kissi, Rokaya Mouhibi, Omar Khadir, Hassan Chaair, Mohamed Zahouily	QSAR study of 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas using genetic algorithms and artificial neural networks.	Int. J. Bioinform. Res. Appl.	2016	DBLP DOI BibTeX RDF
15	Cleber C. Melo-Filho, Rafael Ferreira Dantas, Rodolpho C. Braga, Bruno Junior Neves, Mario R. Senger, Walter C. G. Valente, João M. Rezende-Neto, Willian T. Chaves, Eugene N. Muratov, Ross A. Paveley, Nicholas Furnham, Lee Kamentsky, Anne E. Carpenter, Floriano Silva-Junior, Carolina Horta Andrade	QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Jabed H. Tomal, William J. Welch, Ruben H. Zamar	Exploiting Multiple Descriptor Sets in QSAR Studies.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Elena Dolgikh, Ian A. Watson, Prashant V. Desai, Geri A. Sawada, Stuart Morton, Timothy M. Jones 0003, Thomas J. Raub	QSAR Model of Unbound Brain-to-Plasma Partition Coefficient, Kp, uu, brain: Incorporating P-glycoprotein Efflux as a Variable.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Pavel G. Polishchuk, Oleg Tinkov, Tatiana Khristova, Liudmila Ognichenko, Anna Kosinskaya, Alexandre Varnek, Victor Kuzmin	Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Roberto Todeschini, Davide Ballabio, Francesca Grisoni	Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Isidro Cortes-Ciriano	Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Paola Gramatica, Alessandro Sangion	A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Robert P. Sheridan	Debunking the Idea that Ligand Efficiency Indices Are Superior to pIC50 as QSAR Activities.	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Venkat Koushik Pulla, Dinavahi Saketh Sriram, Srikant Viswanadha, Dharmarajan Sriram, Perumal Yogeeswari	Energy-Based Pharmacophore and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Modeling Combined with Virtual Screening To Identify Novel Small-Molecule Inhibitors of Silent Mating-Type Information Regulation 2 Homologue 1 (SIRT1).	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Tomoyuki Miyao, Hiromasa Kaneko, Kimito Funatsu	Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x).	J. Chem. Inf. Model.	2016	DBLP DOI BibTeX RDF
15	Zohreh Amini, Mohammad Hossein Fatemi, Sajjad Gharaghani	Hybrid docking-QSAR studies of DPP-IV inhibition activities of a series of aminomethyl-piperidones.	Comput. Biol. Chem.	2016	DBLP DOI BibTeX RDF
15	Ramesh Itteboina, Srilata Ballu, Sree Kanth Sivan, Vijjulatha Manga	Molecular docking, 3D QSAR and dynamics simulation studies of imidazo-pyrrolopyridines as janus kinase 1 (JAK 1) inhibitors.	Comput. Biol. Chem.	2016	DBLP DOI BibTeX RDF
15	Nikita Basant, Shikha Gupta, Kunwar P. Singh	Predicting human intestinal absorption of diverse chemicals using ensemble learning based QSAR modeling approaches.	Comput. Biol. Chem.	2016	DBLP DOI BibTeX RDF
15	Prachi Pradeep, Richard J. Povinelli, Shannon White, Stephen J. Merrill	An ensemble model of QSAR tools for regulatory risk assessment.	J. Cheminformatics	2016	DBLP DOI BibTeX RDF
15	Natália Aniceto, Alex Alves Freitas, Andreas Bender 0002, Taravat Ghafourian	A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood.	J. Cheminformatics	2016	DBLP DOI BibTeX RDF
15	Salam Pradeep Singh, Chitta Ranjan Deb, Lakshmi N. Kakati, Bolin Kumar Konwar	QSAR-based drug designing studies on HIV-1 integrase inhibitors.	Netw. Model. Anal. Health Informatics Bioinform.	2016	DBLP DOI BibTeX RDF
15	Mukesh C. Sharma	Computational design of novel renin inhibitors of indole-3-carboxamide derivatives through QSAR studies.	Netw. Model. Anal. Health Informatics Bioinform.	2016	DBLP DOI BibTeX RDF
15	Mukesh C. Sharma, Smita Sharma, Shivangi Sharma	Computational study of diarylcyclopentene derivatives as selective prostaglandin EP1 receptor antagonist: QSAR approach.	Netw. Model. Anal. Health Informatics Bioinform.	2016	DBLP DOI BibTeX RDF
15	Rafael Dolezal, Jan Trejbal, Jakub Mesicek, Agata Milanov, Veronika Racakova, Jiri Krenek	Designing QSAR Models for Promising TLR4 Agonists Isolated from Euodia Asteridula by Artificial Neural Networks Enhanced by Optimal Brain Surgeon.	ICCCI (2)	2016	DBLP DOI BibTeX RDF
15	Partha Pratim Roy 0002, Supratim Ray, Kunal Roy	Application of GFA-MLR and G/PLS Techniques in QSAR/QSPR Studies with Application in Medicinal Chemistry and Predictive Toxicology.	Handbook of Genetic Programming Applications	2015	DBLP DOI BibTeX RDF
15	Hong-Zhi Li, Ziyan Zhong, Lin Li 0011, Rui Gao, Jingxia Cui, Ting Gao, Li Hong Hu, Yinghua Lu, Zhongmin Su, Hui Li 0092	A cascaded QSAR model for efficient prediction of overall power conversion efficiency of all-organic dye-sensitized solar cells.	J. Comput. Chem.	2015	DBLP DOI BibTeX RDF
15	Stephen J. Barigye, Matheus P. Freitas	Is molecular alignment an indispensable requirement in the MIA-QSAR method?	J. Comput. Chem.	2015	DBLP DOI BibTeX RDF
15	Daniel Cappel, Steven L. Dixon, Woody Sherman, Jianxin Duan	Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling.	J. Comput. Aided Mol. Des.	2015	DBLP DOI BibTeX RDF
15	Ignacio Aliagas, Alberto Gobbi, Timothy Heffron, Man-Ling Lee, Daniel F. Ortwine, Mark Zak, S. Cyrus Khojasteh	A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery.	J. Comput. Aided Mol. Des.	2015	DBLP DOI BibTeX RDF
15	Rino Ragno, Flavio Ballante, Adele Pirolli, Richard B. Wickersham III, Alexandros Patsilinakos, Stéphanie Hesse, Enrico Perspicace, Gilbert Kirsch	Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand- and structure-based approaches.	J. Comput. Aided Mol. Des.	2015	DBLP DOI BibTeX RDF
15	C. David Andersson, J. Mikael Hillgren, Cecilia M. Lindgren, Weixing Qian, Christine Akfur, Lotta Berg, Fredrik Ekström, Anna Linusson	Benefits of statistical molecular design, covariance analysis, and reference models in QSAR: a case study on acetylcholinesterase.	J. Comput. Aided Mol. Des.	2015	DBLP DOI BibTeX RDF
15	Marvin Waldman, Robert Fraczkiewicz, Robert D. Clark	Tales from the war on error: the art and science of curating QSAR data.	J. Comput. Aided Mol. Des.	2015	DBLP DOI BibTeX RDF
15	Farzin Hadizadeh, Jamal Shamsara	Receptor-based 3D-QSAR approach to find selectivity features of flexible similar binding sites: case study on MMP-12/MMP-13.	Int. J. Bioinform. Res. Appl.	2015	DBLP DOI BibTeX RDF