Cheminformatics
Cheminformatics
Featured Article
Editorial
metrics
NOT PEER REVIEWED
Expanding the Chemical Information Science gateway
[version 1; peer review: not peer reviewed]
Research Article
metrics
Revised
Nat-UV DB: A Natural Products Database Underlying of Veracruz-Mexico
[version 2; peer review: 3 approved]
Peer Reviewers
Virginia Flores-Morales;
David J Newman;
Kathia Maria Honorio
Software Tool Article
metrics
Abstract Sifter version 8: Focus on the chemical literature
[version 1; peer review: 1 approved with reservations]
Peer Reviewers
Hunter N B Moseley
- Funder
- U.S. Environmental Protection Agency
Research Article
metrics
Revised
In silico molecular docking and molecular dynamic simulation of agarwood compounds with molecular targets of Alzheimer’s disease
[version 2; peer review: 3 approved, 1 not approved]
Peer Reviewers
Sailu Sarvagalla;
Yassir Boulaamane and Iman Touati;
Abdul Rajjak Shaikh;
James Adams
- Funder
- Thailand Science Research and Innovation Fund Chulalongkorn University
Research Article
metrics
Revised
Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations
[version 3; peer review: 2 approved]
Peer Reviewers
Tushar Joshi;
Mohammed Bouachrine
- Funder
- Universidad Catolica de Santa Maria de Arequipa
Research Article
metrics
Revised
In silico drug repurposing using molecular docking and dynamics to target the protein interaction between the SARS-CoV-2 S-glycoprotein and the ACE2 receptor
[version 2; peer review: 1 approved, 2 approved with reservations]
Peer Reviewers
Prateek Kumar;
Dr Manne Munikumar;
Vipul Kumar and Vikas Tiwari
Research Article
metrics
Revised
In silico screening for potential inhibitors from the phytocompounds of Carica papaya against Zika virus NS5 protein
[version 2; peer review: 3 approved]
Peer Reviewers
Arumugam Vijaya Anand;
Luis Marquez-Dominguez;
Tiratha Raj Singh
- Funder
- Second Century Fund (C2F) Postdoctoral Fellowship, Chulalongkorn University
Research Article
metrics
Revised
Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning
[version 2; peer review: 3 approved, 2 approved with reservations]
Peer Reviewers
Ka-Chun Wong;
Guohua Wang;
Jianmin Wang;
Qifeng Bai;
Aslıhan Aycan Tanrıverdi
- Funder
- King Abdullah University of Science and Technology (KAUST) Office of Research Administration (ORA)
Research Article
metrics
Revised
Levels of polycyclic aromatic hydrocarbon in the soil around typical automobile repair workshops in Nigeria
[version 3; peer review: 1 approved, 2 approved with reservations]
Peer Reviewers
Daniel O. Omokpariola;
Akanimo N. Ekanem;
Loai Aljerf
Research Article
metrics
Revised
Molecular docking, ADMET profiling of gallic acid and its derivatives (N-alkyl gallamide) as apoptosis agent of breast cancer MCF-7 Cells
[version 3; peer review: 2 approved]
Peer Reviewers
Damilohun Samuel Metibemu;
Naveen Dhingra
- Funder
- Kementerian Riset Teknologi Dan Pendidikan Tinggi Republik Indonesia
Research Article
metrics
Revised
Understanding the high electronic quantum similarity of a series of ligands used as inhibitors of the SARS-CoV-2 virus by molecular mechanics and density functional theory approaches
[version 2; peer review: 1 approved, 1 approved with reservations, 3 not approved]
Peer Reviewers
Ahmed Metwaly;
Ramon Carbó-Dorca;
Kiran Bharat Lokhande;
Vikram Dalal;
Mohnad Abdalla
- Funder
- Fundación Universitaria Tecnológico Comfenalco
Research Article
metrics
Revised
New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices
[version 3; peer review: 1 approved, 1 approved with reservations]
Peer Reviewers
Truong Tan Trung;
Yogesh Kumar
- Funder
- UNISINU-2022-2
Research Article
metrics
Revised
Evaluation of paraoxonase I and hemoglobin levels in farmers and agricultural workers in relation to organophosphorus and carbamate levels in their blood and urine samples: A cross sectional study
[version 2; peer review: 2 approved]
Peer Reviewers
Eugenio Vilanova;
Shruthi Prabhakar
Research Article
metrics
In silico molecular docking, ADME study and synthesis of new 1,3-diazetidin-2-one derivatives with high anti-proliferative activity
[version 1; peer review: 1 approved, 1 not approved]
Peer Reviewers
Sujeet Kumar;
Muhammad Usman Khan
Research Article
metrics
Revised
Computer-aided drug design approaches applied to screen natural product’s structural analogs targeting arginase in Leishmania spp
[version 3; peer review: 2 approved, 1 approved with reservations]
Peer Reviewers
Francisco Centeno;
Anupam Nath Jha;
Rubens L. Monte-Neto and Alessandra Sousa
- Funder
- Universidad Católica de Santa Maria
Research Article
metrics
Pharmacokinetic and pharmacodynamic profiling of compounds similar to paracetamol from zinc database: an in silico analysis
[version 1; peer review: 1 approved with reservations]
Peer Reviewers
Hui Wang and Shan Jin
Research Article
metrics
Virtual screening for chemical analogues similar to phytochemicals that inhibit aldose reductase in the development of diabetic microvascular complications
[version 1; peer review: 1 approved, 1 approved with reservations]
Peer Reviewers
Ajmer Singh Grewal;
JAINEY JAMES P
Research Article
metrics
Identification of potential compounds for the management of multidrug-resistant tuberculosis using computational methods
[version 1; peer review: 2 not approved]
Peer Reviewers
Manish Dwivedi;
Grace Mugumbate
Data Note
metrics
The computationally predicted drug-likeness, pharmacokinetics properties, medicinal chemistry parameters, and toxicity properties of Cucurbita maxima compounds.
[version 1; peer review: 2 approved]
Peer Reviewers
Edgar López-López;
Gurudutt Dubey
Software Tool Article
metrics
Revised
PDBrt: A free database of complexes with measured drug-target residence time
[version 2; peer review: 1 approved, 1 approved with reservations]
Peer Reviewers
Wiesław Nowak;
Marian Novotny
- Funders
- European Social Fund
- Polish National Science Centre
- Silesian University of Technology
Research Article
metrics
Polypharmacological drug design opportunities against Parkinson's disease
[version 1; peer review: 1 approved, 1 approved with reservations]
Peer Reviewers
Giulio Rastelli;
Yassir Boulaamane and Iman Touati