World's Best Scientists 2026 revealed!
Molecular Informatics
H-index 17

Molecular Informatics

Ranking & Metrics

Discipline name Position Best Scientists Publications D-Index
Chemistry 529 22 47 15
Computer Science 617 20 34 9
Biology and Biochemistry 626 11 18 9

Additional Metrics

Number of Best Scientists*: 64
Documents by Best Scientists*: 108
Top 100 Ranked Scientists*: 0
SCIMAGO H-index: 78
SCIMAGO SJR: 0.549
Impact Factor: 3.1

Overview

Top Research Topics at Molecular Informatics?

The objective of Molecular Informatics is to combine knowledge in the areas of Quantitative structure–activity relationship, Computational biology, Artificial intelligence, Virtual screening and Data mining. The concepts on Quantitative structure–activity relationship presented in it can also apply to other research fields, including Computational chemistry, Cheminformatics and Biological system. The journal features Cheminformatics research that overlaps with concepts in Data science.

The studies on Computational biology discussed can also contribute to research in the domains of In silico and Bioinformatics. The journal explores issues in Artificial intelligence which can be linked to other research areas like Machine learning and Pattern recognition. Molecular Informatics explores topics in Virtual screening which can be helpful for research in disciplines like Pharmacophore, Combinatorial chemistry and Drug discovery.

Topics in Data mining explored in it were investigated in conjunction with research in Similarity (network science) and Set (abstract data type). Studies on Docking (molecular) tackled in Molecular Informatics are critical in grasping new concepts in the fields of Stereochemistry and Biochemistry. The Stereochemistry study tackled is a key component of adjacent topics in the area of Molecule.

  • Quantitative structure–activity relationship (23.43%)
  • Computational biology (19.61%)
  • Artificial intelligence (18.91%)

What are the most cited papers published in the journal?

  • Best Practices for QSAR Model Development, Validation, and Exploitation. (1025 citations)
  • Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method. (506 citations)
  • Deep Learning in Drug Discovery. (357 citations)

Research areas of the most cited articles at Molecular Informatics:

The most cited publications mainly tackle studies in Artificial intelligence, Quantitative structure–activity relationship, Data mining, Cheminformatics and Drug discovery. The published articles explore issues in Artificial intelligence which can be linked to other research areas like Machine learning and Pattern recognition. The most cited publications deal with Drug discovery in conjunction with Virtual screening and similar fields in Pharmacophore, Computational biology and Combinatorial chemistry.

What topics the last edition of the journal is best known for?

  • Enzyme
  • Gene
  • Artificial intelligence

The previous edition focused in particular on these issues:

The journal investigates areas of study like Computational biology, Virtual screening, Quantitative structure–activity relationship, Artificial intelligence and Drug discovery. The studies in Computational biology featured incorporate elements of Antibiotics, Drug repositioning, Protein structure, In silico and Ic50 values. The journal focused on Virtual screening research conducted under the discipline of Docking (molecular).

It facilitates discussions on Quantitative structure–activity relationship that incorporate concepts from other fields like Conformational isomerism, Biological system and Cheminformatics. Most of the works presented in Molecular Informatics deals with Artificial intelligence but it intersects with the subject of Machine learning. The research on Drug discovery tackled can also make contributions to studies in the areas of False positive paradox, Protease, Protein–protein interaction and Ligand (biochemistry).

The most cited articles from the last journal are:

  • In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking. (43 citations)
  • QSAR modeling of SARS-CoV Mpro inhibitors identifies Sufugolix, Cenicriviroc, Proglumetacin and other drugs as candidates for repurposing against SARS-CoV-2 (24 citations)
  • Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning. (8 citations)

Papers citation over time

A key indicator for each journal is its effectiveness in reaching other researchers with the papers published at that venue.

The chart below presents the interquartile range (first quartile 25%, median 50% and third quartile 75%) of the number of citations of articles over time.

The top authors publishing in Molecular Informatics (based on the number of publications) are:

  • Gisbert Schneider (40 papers) absent at the last edition,
  • Alexandre Varnek (29 papers) published 3 papers at the last edition the same number as at the previous edition,
  • Kimito Funatsu (23 papers) published 1 paper at the last edition, 1 less than at the previous edition,
  • Gilles Marcou (21 papers) published 1 paper at the last edition, 2 less than at the previous edition,
  • Gerhard F. Ecker (20 papers) absent at the last edition.

The overall trend for top authors publishing in this journal is outlined below. The chart shows the number of publications at each edition of the journal for top authors.

Only papers with recognized affiliations are considered

The top affiliations publishing in Molecular Informatics (based on the number of publications) are:

  • University of Strasbourg (32 papers) published 4 papers at the last edition, 1 more than at the previous edition,
  • University of Tokyo (23 papers) published 1 paper at the last edition, 1 less than at the previous edition,
  • University of Vienna (20 papers) published 1 paper at the last edition, 5 less than at the previous edition,
  • Moscow State University (18 papers) published 2 papers at the last edition the same number as at the previous edition,
  • École Polytechnique Fédérale de Lausanne (16 papers) absent at the last edition.

The overall trend for top affiliations publishing in this journal is outlined below. The chart shows the number of publications at each edition of the journal for top affiliations.

Publication chance based on affiliation

The publication chance index shows the ratio of articles published by the best research institutions in the journal edition to all articles published within that journal. The best research institutions were selected based on the largest number of articles published during all editions of the journal.

The chart below presents the percentage ratio of articles from top institutions (based on their ranking of total papers).Top affiliations were grouped by their rank into the following tiers: top 1-10, top 11-20, top 21-50, and top 51+. Only articles with a recognized affiliation are considered.

During the most recent 2021 edition, 7.69% of publications had an unrecognized affiliation. Out of the publications with recognized affiliations, 18.75% were posted by at least one author from the top 10 institutions publishing in the journal. Another 10.42% included authors affiliated with research institutions from the top 11-20 affiliations. Institutions from the 21-50 range included 22.92% of all publications and 47.92% were from other institutions.

Returning Authors Index

A very common phenomenon observed among researchers publishing scientific articles is the intentional selection of journals they have already attended in the past. In particular, it is worth analyzing the case when the authors participate in the same journal from year to year.

The Returning Authors Index presented below illustrates the ratio of authors who participated in both a given as well as the previous edition of the journal in relation to all participants in a given year.

Returning Institution Index

The graph below shows the Returning Institution Index, illustrating the ratio of institutions that participated in both a given and the previous edition of the conference in relation to all affiliations present in a given year.

The experience to innovation index

Our experience to innovation index was created to show a cross-section of the experience level of authors publishing in a journal. The index includes the authors publishing at the last edition of a journal, grouped by total number of publications throughout their academic career (P) and the total number of citations of these publications ever received (C).

The group intervals were selected empirically to best show the diversity of the authors' experiences, their labels were selected as a convenience, not as judgment. The authors were divided into the following groups:

  • Novice - P < 5 or C < 25 (the number of publications less than 5 or the number of citations less than 25),
  • Competent - P < 10 or C < 100 (the number of publications less than 10 or the number of citations less than 100),
  • Experienced - P < 25 or C < 625 (the number of publications less than 25 or the number of citations less than 625),
  • Master - P < 50 or C < 2500 (the number of publications less than 50 or the number of citations less than 2500),
  • Star - P ≥ 50 and C ≥ 2500 (both the number of publications greater than 50 and the number of citations greater than 2500).

The chart below illustrates experience levels of first authors in cases of publications with multiple authors.

Career Section: Related Jobs and Occupations

Notably, the extensive research in Molecular Informatics not only contribute to the academic and scientific communities. It also opens up a broad range of potential career opportunities. Professionals with expertise in this field can potentially become Computational Biologists, Data Scientists, AI researchers, and much more. One such growing career path is becoming an English teacher who could effectively communicate scientific terminologies and concepts to the English-speaking scientific community. Learn how to become an english teacher in nebraska and how a background in Molecular Informatics can enrich the teaching experience for both teachers and students alike.

It highlights the potential for those interested in pursuing a career as educators specialized in imparting scientific knowledge in Molecular Informatics. This approach ensures a comprehensive understanding of the subject, with a focus on guiding students through the intricacies of Molecular Informatics and its significant contribution to various research fields.

Furthermore, the multi-disciplinary nature of Molecular Informatics research opens avenues for cross-industry collaborations and job opportunities. Be it in pharmaceuticals, artificial intelligence, or bioinformatics, professionals with a background in Molecular Informatics are well-equipped to contribute actively to these diverse sectors.

Top Publications

  • An AI‐based Prediction Model for Drug‐drug Interactions in Osteoporosis and Paget's Diseases from SMILES

    (2022)
    119 Citations
  • Chemical Multiverse: An Expanded View of Chemical Space

    (2022)
    66 Citations
  • QSAR modeling of SARS-CoV Mpro inhibitors identifies Sufugolix, Cenicriviroc, Proglumetacin and other drugs as candidates for repurposing against SARS-CoV-2

    Vinicius M. Alves;Tesia Bobrowski;Cleber C. Melo-Filho;Daniel Korn

    (2021)
    64 Citations
  • Applications of the Pharmacophore Concept in Natural Product inspired Drug Design.

    Thomas Seidel;Oliver Wieder;Arthur Garon;Thierry Langer

    (2020)
    57 Citations
  • Pharmacoinformatic Investigation of Medicinal Plants from East Africa.

    Conrad V. Simoben;Ammar Qaseem;Aurélien F. A. Moumbock;Kiran K. Telukunta

    (2020)
    44 Citations
  • Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies.

    (2021)
    38 Citations
  • In silico Studies on the Interaction Between Mpro and PLpro From SARS-CoV-2 and Ebselen, its Metabolites and Derivatives.

    Pablo Andrei Nogara;Folorunsho Bright Omage;Gustavo Roni Bolzan;Cássia Pereira Delgado

    (2021)
    35 Citations
  • Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina

    (2022)
    32 Citations
  • Reaction Data Curation I: Chemical Structures and Transformations Standardization.

    (2021)
    28 Citations

Related Online Degrees & Career Pathways

Exploring Computer Science in the USA opens doors to various specialized online degree programs tailored to evolving tech careers. For those interested in foundational engineering skills, an online engineer degree offers affordable and flexible options that prepare students for diverse tech roles.

Game enthusiasts can enhance their creative and technical expertise through a game design online masters. This pathway merges programming knowledge with artistic design, meeting the growing demand in entertainment industries.

The rising threats in the digital world have made cybersecurity a critical field. Pursuing a cyber security degree equips learners with skills to protect information systems, creating promising job opportunities in both public and private sectors.

Additionally, mastering data analytics through top data science programs helps students leverage big data for strategic decision-making. This rapidly growing area offers strong career potential across industries like finance, healthcare, and technology.

Best Scientists Contributing to This Journal

Recently Published Articles