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Chemistry

D-Index
51
Citations
8816
World Ranking
14006
National Ranking
3630

Overview

Marc C. Nicklaus is affiliated with the National Institutes of Health in the United States, focusing their research primarily at the intersection of computer science and biochemistry, genetics, and molecular biology. Their scholarly output reflects a strong emphasis on computational methods in drug discovery and materials science, with notable contributions across related subfields.

Their main fields of study include:

  • Computer Science
  • Biochemistry, Genetics and Molecular Biology

Within these areas, their research delves into specialized subfields such as:

  • Computational Theory and Mathematics
  • Molecular Biology
  • Materials Chemistry
  • Radiology, Nuclear Medicine and Imaging
  • Physical and Theoretical Chemistry

Marc C. Nicklaus' work spans multiple topics, notably:

  • Computational Drug Discovery Methods
  • Machine Learning in Materials Science
  • Chemical Synthesis and Analysis
  • Monoclonal and Polyclonal Antibodies Research
  • Analytical Chemistry and Chromatography
  • Innovative Microfluidic and Catalytic Techniques Innovation
  • Tuberculosis Research and Epidemiology

Their publication record includes a significant number of articles in recurrent scientific venues, exemplified by the following frequent publication sources:

  • Journal of Chemical Information and Modeling
  • Scientific Data
  • Journal of Cheminformatics
  • Research Square (Research Square)
  • UNC Libraries

Selected recent publications demonstrate a focus on chemical informatics and large-scale computational approaches in drug discovery and toxicity modeling. These papers include:

  • "Exploration of Ultralarge Compound Collections for Drug Discovery," 2022, Journal of Chemical Information and Modeling
  • "Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods," 2021, Journal of Chemical Information and Modeling
  • "SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules," 2020, Scientific Data
  • "Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2," 2020, Journal of Chemical Information and Modeling
  • "Tautomer Database: A Comprehensive Resource for Tautomerism Analyses," 2020, Journal of Chemical Information and Modeling

Collaborative efforts have featured several frequent coauthors, illustrating the connected nature of this research. Notable frequent collaborators include:

  • Nadya I. Tarasova
  • Victorien Delannée
  • Philip N. Judson
  • Matthias Rarey
  • Hitesh Patel

Best Publications

  • CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

    Kamel Mansouri;Ahmed Abdelaziz;Aleksandra Rybacka;Alessandra Roncaglioni

  • Depsides and depsidones as inhibitors of HIV-1 integrase: discovery of novel inhibitors through 3D database searching.

    Nouri Neamati;Huixiao Hong;Abhijit Mazumder;Shaomeng Wang

  • PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser

    Vladimir V. Poroikov;Dmitrii A. Filimonov;# Wolf-Dietrich Ihlenfeldt;Tatyana A. Gloriozova

  • Conformational changes of small molecules binding to proteins

    Marc C. Nicklaus;Shaomeng Wang;John S. Driscoll;George W.A. Milne

  • Comparison of the NCI open database with seven large chemical structural databases.

    Johannes H. Voigt;Bruno Bienfait;Shaomeng Wang;Marc C. Nicklaus

  • Structure activity of 3-aryl-1,3-diketo-containing compounds as HIV-1 integrase inhibitors.

    Godwin C. G. Pais;Xuechun Zhang;Christophe Marchand;Nouri Neamati

  • Optical Structure Recognition Software To Recover Chemical Information: OSRA — An Open Source Solution

    Igor V. Filippov;Marc C. Nicklaus

  • Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances

    Chenzhong Liao;Marc C. Nicklaus

  • HIV-1 integrase pharmacophore: discovery of inhibitors through three-dimensional database searching.

    Marc C. Nicklaus;Nouri Neamati;Huixiao Hong;Abhijit Mazumder

  • Antiretroviral agents as inhibitors of both human immunodeficiency virus type 1 integrase and protease.

    Abhijit Mazumder;Shaomeng Wang;Nouri Neamati;Marc Nicklaus

  • Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1

    Sang-Moon Yun;Tinoush Moulaei;Dan Lim;Jeong K. Bang

  • Software and resources for computational medicinal chemistry

    Chenzhong Liao;Markus Sitzmann;Angelo Pugliese;Marc C Nicklaus

  • Exploration of Ultralarge Compound Collections for Drug Discovery

    Unknown

  • Metal-Dependent Inhibition of HIV-1 Integrase by β-Diketo Acids and Resistance of the Soluble Double-Mutant (F185K/C280S)

    Christophe Marchand;Allison A. Johnson;Rajeshri G. Karki;Godwin C. G. Pais

  • National Cancer Institute Drug Information System 3D database.

    George W. A. Milne;Marc C. Nicklaus;John S. Driscoll;Shaomeng Wang

  • Discovery of novel, non-peptide HIV-1 protease inhibitors by pharmacophore searching

    Shaomeng Wang;G. W. A. Milne;Xinjian Yan;Isadora J. Posey

  • Discovery of HIV-1 integrase inhibitors by pharmacophore searching.

    Huixiao Hong;Nouri Neamati;Shaomeng Wang;Marc C. Nicklaus

  • Experimental and structural evidence that herpes 1 kinase and cellular DNA polymerase(s) discriminate on the basis of sugar pucker.

    Victor E. Marquez;Tsipi Ben-Kasus;Joseph J. Barchi;Karen M. Green

  • Conformationally locked nucleoside analogues. Synthesis of dideoxycarbocyclic nucleoside analogues structurally related to neplanocin C

    Juan B. Rodriguez;Victor E. Marquez;Marc C. Nicklaus;Hiroaki Mitsuya

  • Enhanced CACTVS browser of the Open NCI Database.

    Wolf-Dietrich Ihlenfeldt;Johannes H. Voigt;Bruno Bienfait;Frank Oellien

  • QSAR modeling of imbalanced high-throughput screening data in PubChem.

    Alexey V. Zakharov;Megan L. Peach;Markus Sitzmann;Marc C. Nicklaus

  • Effects of tyrphostins, protein kinase inhibitors, on human immunodeficiency virus type 1 integrase.

    Abhijit Mazumder;Aviv Gazit;Alexander Levitzki;Marc Nicklaus

Frequent Co-Authors

Victor E. Marquez
Victor E. Marquez National Institutes of Health
Terrence R. Burke
Terrence R. Burke National Institutes of Health
Yves Pommier
Yves Pommier National Institutes of Health
Vladimir Poroikov
Vladimir Poroikov Institute of Business & Medical Careers
Shaomeng Wang
Shaomeng Wang University of Michigan–Ann Arbor
Robert J. Fisher
Robert J. Fisher Science Applications International Corporation (United States)
Christophe Marchand
Christophe Marchand National Institutes of Health
Peter P. Roller
Peter P. Roller National Institutes of Health
Peter M. Blumberg
Peter M. Blumberg National Institutes of Health
Vinay K. Pathak
Vinay K. Pathak National Institutes of Health

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