Cheminformatics
Cheminformatics
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NOT PEER REVIEWED
Expanding the Chemical Information Science gateway
[version 1; peer review: not peer reviewed]
Systematic Review
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AWAITING PEER REVIEW
Machine Learning for Heavy Metal Pollution Status Classification Using Spectroscopic and Electrochemical Data: A Systematic Review
[version 1; peer review: awaiting peer review]
Peer Reviewers
Invited
- Funder
- Lembaga Pengelola Dana Pendidikan
Software Tool Article
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Revised
Abstract Sifter version 8: Focus on the chemical literature
[version 2; peer review: 1 approved with reservations]
Peer Reviewers
Hunter N B Moseley
- Funder
- U.S. Environmental Protection Agency
Systematic Review
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AWAITING PEER REVIEW
Revised
Integrative Network Pharmacology and Molecular Docking Approaches in Herbal Medicine Research. A Systematic Review of Applications, Advances, and Translational Potential
[version 2; peer review: awaiting peer review]
Peer Reviewers
Invited
Research Article
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AWAITING PEER REVIEW
Insights into the Mechanistic Actions of Vitamin D3 in Colorectal Cancer Through Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation
[version 1; peer review: awaiting peer review]
Peer Reviewers
Invited
Research Article
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Revised
Linking chemical data from the Comparative Toxicogenomics Database with adverse outcome pathways from the AOP-Wiki: a mechanistic data-oriented approach to help inform environmental health
[version 2; peer review: 1 approved, 2 approved with reservations]
Peer Reviewers
Holly M Mortensen;
Jason Obrien;
Brian N Chorley
- Funder
- National Institute of Environmental Health Sciences
Research Article
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Revised
Quinazoline-2,4(1H,3H)-dione derivatives as new class of CB1 Agonists: A pharmacophore-based virtual screening workflow and drug discovery
[version 3; peer review: 3 approved]
Peer Reviewers
Fatima En-nahli;
Mourad Fawzi;
Samir Chtita and Bouchra Rossafi
- Funder
- not applicable
Research Article
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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
Research Article
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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
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Revised
Study anti-viral drugs for their efficiency against multiple SARS CoV-2 drug targets within molecular docking, molecular quantum similarity, and chemical reactivity indices frameworks
[version 2; peer review: 1 approved, 2 approved with reservations, 2 not approved]
Peer Reviewers
Sajjan Rajpoot;
Sobia Ahsan Halim;
Mohnad Abdalla;
Taufik Muhammad Fakih;
Estari Mamidala
- Funder
- Unisinu 2024
Research Article
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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
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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
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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
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Analyzing a series of ligands against malaria through the application of molecular docking, molecular quantum similarity, and reactivity indices
[version 1; peer review: 1 approved with reservations, 1 not approved]
Peer Reviewers
Tawanda Zininga;
Ezekiel Adebiyi and Yagoub Adam
- Funder
- Tecnologico
Research Article
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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
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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
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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
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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, 2 approved with reservations, 3 not approved]
Peer Reviewers
Ahmed Metwaly;
Ramon Carbó-Dorca;
Kiran Bharat Lokhande;
Vikram Dalal;
Mohnad Abdalla;
Sharvan Sehrawat
- Funder
- Fundación Universitaria Tecnológico Comfenalco
Research Article
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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, 4 approved with reservations]
Peer Reviewers
Truong Tan Trung;
Yogesh Kumar;
M. Aravinthraj Aravinthraj;
Emmanuel Kitete Mulongo;
Naveen Shivalingegowda
- Funder
- UNISINU-2022-2
Research Article
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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
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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