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Journal of Chemical Information and Modeling is a peer-reviewed journal published by American Chemical Society, covering Computational Drug Discovery Methods, Protein Structure and Dynamics, Machine Learning in Materials Science. Over its lifetime it has published 9,668 papers, which have received 379,460 citations.
| Publisher | American Chemical Society |
|---|---|
| Reference style | Superscript numbered (ACS) Superscript — small raised numerals in the text (1) Smith, A.; Jones, B.; Lee, C. A Representative Article Title. Journal of Chemical Information and Modeling 2023, 12, 45–58.
Formats any DOI in Journal of Chemical Information and Modeling style. No sign-up. |
| Publishes research in | Computational Drug Discovery Methods Protein Structure and Dynamics Machine Learning in Materials Science Chemical Synthesis and Analysis Enzyme Structure and Function |
| ISSN | 1549-9596 |
| Citation impact (2-yr) | 4.76 |
| h-index | 220 |
| i10-index | 5,698 |
| Top institutions publishing here | Centre National de la Recherche Scientifique |
| Journal website | pubs.acs.org |
| You get | A submission-ready PDF and the editable LaTeX source — ready to submit. |
Citations each year’s papers have accumulated so far — the most recent years are still building up.
Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for molecular characterization. Historically, topological fingerprints were developed for substructure and similarity searching. ECFPs were developed specifically for structure-activity modeling. ECFPs are circular fingerprints with a number of useful qualities: they can be very rapidly calculated; they are not predefined and can represent an essentially…
AutoDock Vina is arguably one of the fastest and most widely used open-source programs for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks support for modeling specific features such as macrocycles or explicit water molecules. Here, we describe the implementation of this functionality in AutoDock Vina 1.2.0. Additionally, AutoDock Vina…
We describe a graphical system for automatically generating multiple 2D diagrams of ligand-protein interactions from 3D coordinates. The diagrams portray the hydrogen-bond interaction patterns and hydrophobic contacts between the ligand(s) and the main-chain or side-chain elements of the protein. The system is able to plot, in the same orientation, related sets of ligand-protein interactions. This…
Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), a method to estimate interaction free energies, has been increasingly used in the study of biomolecular interactions. Recently, this method has also been applied as a scoring function in computational drug design. Here a new tool g_mmpbsa, which implements the MM-PBSA approach using subroutines written in-house or sourced from…
A critical barrier to entry into structure-based virtual screening is the lack of a suitable, easy to access database of purchasable compounds. We have therefore prepared a library of 727,842 molecules, each with 3D structure, using catalogs of compounds from vendors (the size of this library continues to grow). The molecules have been assigned biologically…
