Cheminformatics
Cheminformatics
Research Article
metrics
Peer Reviewers
Ruth Brenk;
Johannes Kirchmair
Software Tool Article
metrics
GoodVibes: automated thermochemistry for heterogeneous computational chemistry data
[version 1; peer review: 2 approved with reservations]
Peer Reviewers
Robert Pollice;
Kjell Jorner
- Funder
- National Science Foundation
Research Article
metrics
Revised
Study of interaction energies between residues of the active site of Hsp90 and geldanamycin analogues using quantum mechanics/molecular mechanics methods
[version 2; peer review: 2 approved]
Peer Reviewers
Jaime Enrique Plazas Román;
Leonardo C. Pacheco-Londoño
Software Tool Article
metrics
Revised
ccbmlib – a Python package for modeling Tanimoto similarity value distributions
[version 2; peer review: 2 approved]
Peer Reviewers
Brian Goldman;
David A. Cosgrove
Research Article
metrics
Computational study of the interactions among structural analogues of acyl homoserine lactones (AHLs) and the Agrobacterium tumefaciens TraR binding site
[version 1; peer review: 2 approved with reservations]
Peer Reviewers
Nestor Cubillan;
Leonardo C. Pacheco-Londoño
- Funder
- Fundación Universitaria Tecnológico de Comfenalco
Research Article
metrics
Screening of terpenoids as potential therapeutics against Zaire ebolavirus infection through pharmacophore-based drug design
[version 1; peer review: 1 approved with reservations, 1 not approved]
Peer Reviewers
Ndumiso N. Mhlongo;
Daryono Hadi Tjahjono
- Funder
- Universitas Indonesia
Editorial
metrics
NOT PEER REVIEWED
Repositioning the Chemical Information Science Gateway
[version 1; peer review: not peer reviewed]
Research Article
metrics
Structural, functional and docking analysis against Schistosoma mansoni dihydroorotate dehydrogenase for potential chemotherapeutic drugs
[version 1; peer review: 1 approved, 1 approved with reservations, 1 not approved]
Peer Reviewers
Madhu Saddala;
Elumalai Pavadai;
Maria Cristina Nonato
Research Article
metrics
In silico docking analysis of CCL28 (C-C motif chemokine ligand 28) and astragalin as the potential inhibitor of rheumatoid arthritis
[version 1; peer review: 1 approved, 1 approved with reservations]
Peer Reviewers
Ihsan Ul Haq;
Sagarika Biswas
Research Article
metrics
Revised
Density artefacts at interfaces caused by multiple time-step effects in molecular dynamics simulations
[version 3; peer review: 2 approved]
Peer Reviewers
Bojan Zagrovic and Daniel Braun;
Nico. F. A. van der Vegt
- Funders
- Eidgenössische Technische Hochschule Zürich
- Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Research Article
metrics
Revised
Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules
[version 2; peer review: 2 approved]
Peer Reviewers
Lillian T. Chong and Anthony T. Bogetti;
Eric C. Dybeck
- Funders
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
- National Science Foundation
Research Article
metrics
Revised
Analysis of a large food chemical database: chemical space, diversity, and complexity
[version 2; peer review: 3 approved]
Peer Reviewers
Piotr Minkiewicz;
Khushbu Shah;
Rachelle J. Bienstock
- Funders
- Consejo Nacional de Ciencia y Tecnología
- Universidad Nacional Autónoma de México
Method Article
metrics
Revised
Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria
[version 2; peer review: 3 approved]
Peer Reviewers
David Ryan Koes;
Matthew P. Baumgartner;
Andrea Volkamer
- Funder
- Novartis Institutes for BioMedical Research
Software Tool Article
metrics
Abstract Sifter: a comprehensive front-end system to PubMed
[version 1; peer review: 2 approved]
Peer Reviewers
Pauliina Damdimopoulou and Astrud Tuck;
Qingliang (Leon) Li
- Funder
- U.S. Environmental Protection Agency
Research Article
metrics
Revised
In silico analysis of natural compounds targeting structural and nonstructural proteins of chikungunya virus
[version 2; peer review: 2 approved]
Peer Reviewers
Soma Chattopadhyay;
Debasis Nayak and Parimal Kar
Research Article
metrics
Revised
Towards a systematic assessment of assay interference: Identification of extensively tested compounds with high assay promiscuity
[version 2; peer review: 3 approved]
Peer Reviewers
John A. Lowe III;
Jose L. Medina-Franco and Fernanda I. Saldívar-González;
Michael Walters
- Funder
- Deutsche Forschungsgemeinschaft
Editorial
metrics
NOT PEER REVIEWED
Expanding the chemical information science gateway
[version 1; peer review: not peer reviewed]
Research Article
metrics
Revised
Exploring differential evolution for inverse QSAR analysis
[version 2; peer review: 3 approved]
Peer Reviewers
Hans Matter;
Brian Goldman;
W. Patrick Walters
- Funder
- Japan Society for the Promotion of Science
Research Note
metrics
Revised
ChemMaps: Towards an approach for visualizing the chemical space based on adaptive satellite compounds
[version 2; peer review: 3 approved with reservations]
Peer Reviewers
Gerald Maggiora;
Dmitry I. Osolodkin;
Jean-Louis Reymond
- Funders
- Consejo Nacional de Ciencia y Tecnología
- Universidad Nacional Autónoma de México
Research Article
metrics
A simple mathematical approach to the analysis of polypharmacology and polyspecificity data
[version 1; peer review: 3 approved, 1 approved with reservations]
Peer Reviewers
Jose L. Medina-Franco;
Karina Martinez-Mayorga;
John Van Drie;
Tudor I. Oprea