Search of electron-rich and electron-deficient building blocks through data mining and library generation for the designing of polymers for organic solar cells

Article Biochemistry & Molecular Biology

Insight into potent TLR2 inhibitors for the treatment of disease caused by Mycoplasma pneumoniae based on machine learning approaches

Muhammad Ishfaq et al.

Summary: This study screens potential compounds for treating Mycoplasma pneumoniae (MP) infection by combining molecular docking and machine learning approaches, and demonstrates their ability to inhibit the MP-induced inflammatory response.

MOLECULAR DIVERSITY (2023)

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Article Chemistry, Multidisciplinary

Insight into TLR4 receptor inhibitory activity via QSAR for the treatment of Mycoplasma pneumonia disease

Zemin Zhu et al.

Summary: This study screened biologically active compounds that target the TLR4 receptor pathway and established QSAR models to predict the biological activity of these compounds. The models showed high correlation coefficients and accuracy, indicating their potential for high-throughput screening and providing insights into the mechanisms of TLR4 antagonists inhibition.

RSC ADVANCES (2023)

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Article Chemistry, Multidisciplinary

Virtual screening and library enumeration of new hydroxycinnamates based antioxidant compounds: A complete framework

Jameel Ahmed Bhutto et al.

Summary: Designing and screening antioxidant compounds is a challenging and expensive process. In this study, a multidimensional approach using computer-assisted framework and machine learning models was introduced to design and screen new compounds with antioxidant activity. Standard antioxidants were selected and similar compounds were searched from the ChEMBL database. Libraries of new compounds were generated and their antioxidant activity was predicted. The chemical space of the compounds was analyzed using t-SNE method. The best compounds were shortlisted based on their predicted activity and synthetic accessibility.

JOURNAL OF SAUDI CHEMICAL SOCIETY (2023)

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Article Chemistry, Multidisciplinary

Generation of Chemical Space of Compounds for Prostate Cancer Treatment: Biological Activity Prediction, Clustering, and Visualization of Chemical Space

Muhammad Ishfaq et al.

Summary: A comprehensive approach for designing and screening compounds for prostate cancer treatment is introduced. Machine learning models are used to predict the biological activity of compounds, and an automated process generates novel compounds. Visualization of the chemical space is achieved using the t-SNE method. Meticulous selection and fingerprint analysis provide valuable guidance in identifying potential candidates for further exploration in prostate cancer treatment.

ACS OMEGA (2023)

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Article Multidisciplinary Sciences

Data mining and library generation to search electron-rich and electron-deficient building blocks for the designing of polymers for photoacoustic imaging

Muhammad Ishfaq et al.

Summary: This study uses machine learning models to predict the light absorption behavior of polymers and designs a new method of building blocks to create numerous novel polymers. By analyzing chemical similarity and calculating synthetic accessibility, polymers that are easy to synthesize are selected.

HELIYON (2023)

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Article Chemistry, Physical

Easy and fast prediction of green solvents for small molecule donor-based organic solar cells through machine learning

Asif Mahmood et al.

Summary: Solubility is critical in various research areas and solubility parameters are useful for solvent selection. This study predicts Hansen solubility parameters using machine learning, comparing molecular descriptors and fingerprints as inputs. Machine learning models trained with descriptors show higher prediction ability than those trained with fingerprints, and offer an easy and fast alternative to density functional theory (DFT) methods. With the best-trained machine learning model, green solvents are selected for organic solar cell applications, offering a convenient and efficient method for solvent selection.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

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Article Chemistry, Applied

Antibacterial metal complexes of o-sulfamoylbenzoic acid: Synthesis, characterization, and DFT study

Waseeq Ahmad Siddiqui et al.

Summary: Antibacterial transition metal complexes with o-sulfamoylbenzoic acid as ligand were synthesized and studied for their biological activities against bacterial strains. Experimental and theoretical investigations showed high stability and potential antibacterial properties of these complexes, particularly against Escherichia coli and Klebsiella aerogenes.

APPLIED ORGANOMETALLIC CHEMISTRY (2022)

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Article Chemistry, Multidisciplinary

Developing Efficient Small Molecule Acceptors with sp2-Hybridized Nitrogen at Different Positions by Density Functional Theory Calculations, Molecular Dynamics Simulations and Machine Learning

Asif Mahmood et al.

Summary: This study investigates the effect of nitrogen substitution on the performance of small molecule acceptors in organic solar cells. The results suggest that nitrogen substitution at the end-capping group is a better strategy for designing efficient small molecule acceptors.

CHEMISTRY-A EUROPEAN JOURNAL (2022)

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Article Chemistry, Physical

Machine learning and molecular dynamics simulation-assisted evolutionary design and discovery pipeline to screen efficient small molecule acceptors for PTB7-Th-based organic solar cells with over 15% efficiency

Asif Mahmood et al.

Summary: Organic solar cells are the most promising candidates for future commercialization. A multidimensional design and discovery pipeline is introduced to systematize materials discovery and reduce dependence on experimentation. Machine learning models are trained to predict various properties, and more than 5000 new small molecule acceptors are designed and screened. The best predicted power conversion efficiency (PCE) is over 15%, paving the way for cost- and time-efficient discovery of novel materials.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

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Article Chemistry, Multidisciplinary

Application of deep metric learning to molecular graph similarity

Damien E. Coupry et al.

Summary: This study proposes a framework based on graph neural networks and deep metric learning for quantifying molecular graph similarity. By measuring the distance between learned embeddings, molecular similarity can be quantified and applied in various applications. Additionally, a novel reconstruction loss method for training deep molecular auto-encoders is introduced.

JOURNAL OF CHEMINFORMATICS (2022)

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Review Chemistry, Multidisciplinary

Recent Progress of Y6-Derived Asymmetric Fused Ring Electron Acceptors

Youdi Zhang et al.

Summary: This paper reviews the recent progress of Y6-derived asymmetric conjugated molecules, with a focus on the relationship between molecular structure, optoelectronic properties, and device performance. It provides a reference for the future design direction and challenges of this type of photovoltaic materials.

ADVANCED FUNCTIONAL MATERIALS (2022)

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Review Polymer Science

Machine Learning for Organic Photovoltaic Polymers: A Minireview

Asif Mahmood et al.

Summary: Machine learning is a powerful tool that can revolutionize material science and aid the design and screening of materials for polymer solar cells. Despite facing challenges, it remains an important aspect of data science applications.

CHINESE JOURNAL OF POLYMER SCIENCE (2022)

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Article Chemistry, Multidisciplinary

Machine Learning-Assisted Prediction of the Biological Activity of Aromatase Inhibitors and Data Mining to Explore Similar Compounds

Muhammad Ishfaq et al.

Summary: This article discusses the application of machine learning in predicting the biological activity of drug molecules. The results show that machine learning models can rapidly predict the activity of new molecules, and similarity analysis and chemical databases can be used to search for similar molecules. The study provides a framework for repurposing other effective drug molecules to prevent cancer.

ACS OMEGA (2022)

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Article Polymer Science

Molecular level understanding of the chalcogen atom effect on chalcogen-based polymers through electrostatic potential, non-covalent interactions, excited state behaviour, and radial distribution function

Asif Mahmood et al.

Summary: Through computational analysis and molecular dynamics simulations, the effect of chalcogen atoms on polymer solar cell materials was studied. It was found that sulfur and selenium-based polymers have higher density of states and closer molecular packing, thus having the potential for practical design of efficient polymer solar cells.

POLYMER CHEMISTRY (2022)

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Article Chemistry, Organic

Molecular designing of high-performance 3D star-shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

Muhammad Usman Khan et al.

Summary: End-capped modification was used to design five novel star-shaped three-dimensional acceptor molecules, which showed enhanced photovoltaic, electronic, and photophysical properties through density functional theory (DFT) and time-dependent DFT (TDDFT) analysis. The designed molecules exhibited advantages such as red shifting in absorption spectra.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2021)

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Article Chemistry, Multidisciplinary

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine-Based Hole Transport Materials? Theoretical Understanding and Prediction

Muhammad Ramzan Saeed Ashraf Janjua

Summary: Perovskite solar cells have attracted significant interest due to their excellent optical properties, cost-effectiveness, and high power conversion efficiencies. The study focuses on modifying pi-linkers of a synthesized H-Bi molecule to design novel hole transport materials with D-pi-D backbone, which exhibit promising photovoltaic characteristics such as low energy gaps and redshifted absorption spectra for enhanced power conversion efficiencies.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

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Article Materials Science, Multidisciplinary

Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells

Riaz Hussain et al.

Summary: Efficient dopant-free hole transport materials have been designed and studied extensively, showing superior performance in absorption spectrum, hole transport ability, and charge transfer compared to traditional materials. The theoretical proposed molecules have the potential to fabricate highly efficient organic solar cells recommended for future experimentalists.

JOURNAL OF MATERIALS SCIENCE (2021)

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Article Chemistry, Multidisciplinary

Persistent prevalence of supramolecular architectures of novel ultrasonically synthesized hydrazones due to hydrogen bonding [X-H•••O; X=N]: Experimental and density functional theory analyses

Muhammad Khalid et al.

Summary: A series of novel pyridine-based hydrazone derivatives were synthesized in this study and their structures were analyzed by various methods. The study highlighted the importance of intermolecular interactions, such as the formation of hydrogen bonds, in the properties of the compounds.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2021)

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Article Spectroscopy

First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells

Muhammad Usman Khan et al.

Summary: The study designed a series of novel Z-shaped electron acceptor molecules based on chrysene and investigated their photovoltaic and electronic properties through calculations, revealing that these molecules exhibit good photovoltaic parameters and may be suitable for organic solar cells.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2021)

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Article Chemistry, Physical

Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors

Asif Mahmood et al.

Summary: The study utilized multiscale computational analysis to investigate the impact of structural modification through electron-deficient group substitution on the electronic and molecular behavior of small molecule acceptors. Results showed that changes in the number and strength of electron-deficient substituents significantly altered the charge distribution of small molecule acceptors, impacting the exciton binding energy. Acceptors with stronger electron-deficient groups exhibited higher transition dipole moments and lower exciton binding energies.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

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Article Multidisciplinary Sciences

Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

Muhammad Khalid et al.

Summary: Five new non-fullerene donor molecules were designed through end-capped modifications, showing better photovoltaic and electronic characteristics compared to traditional fullerene-based donors. These designed molecules have lower energy differences, higher λ(max) values, and improved open circuit voltages (Voc), making them promising candidates for incorporation into solar cell devices with enhanced hole and electron mobility.

SCIENTIFIC REPORTS (2021)

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Article Multidisciplinary Sciences

Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells

Muhammad Khalid et al.

Summary: By designing and studying six novel non-fullerene acceptor molecules, it was found that these molecules exhibit broader absorption spectra and lower bandgaps, enabling excellent charge transfer performance in organic solar cells.

SCIENTIFIC REPORTS (2021)

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Article Chemistry, Physical

Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network

Muhammad Khalid et al.

Summary: In this study, the synthesis and molecular structural characteristics of N-substituted benzylidene acetohydrazide derivative were investigated, revealing the impact of intra-molecular and intermolecular hydrogen bond interactions on the crystal structure.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Energy & Fuels

Theoretical Understanding and Role of Guest π-Bridges in Triphenylamine-Based Donor Materials for High-Performance Solar Cells

Muhammad Ramzan Saeed Ashraf Janjua

Summary: In recent years, there has been a focus on developing small-molecule donor materials for efficient and stable solar cell devices. A new strategy utilizing various core modifications has been proposed to design photovoltaic materials. Through quantum chemical techniques, eight newly designed donor materials were studied to explore their potential for solar cell applications.

ENERGY & FUELS (2021)

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Article Energy & Fuels

Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells

Muhammad Usman Khan et al.

Summary: This research focuses on the theoretical design and exploration of environmentally friendly groups in order to transform promising end-capped electron acceptor molecules for high-performance environment-friendly organic solar cells. A series of novel W-shaped environmentally friendly electron acceptor molecules (W1-W6) were developed and compared with a reference synthesized molecule (R) for their photovoltaic, photophysical, and electronic properties. Results indicate that the designed molecules (W1-W6) exhibit superior properties compared to the reference molecule, making them preferred optoelectronic materials for efficient and environmentally friendly organic solar cells.

ENERGY & FUELS (2021)

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Review Chemistry, Physical

Benzothiadiazole-based non-fullerene acceptors

Qingling Nie et al.

Summary: The power conversion efficiencies of organic solar cells have been greatly improved with the rapid development of non-fullerene acceptors in recent years, especially using benzothiadiazole as an important electron-accepting unit. By judicious molecular engineering, the optoelectronic properties of BT-based small molecules can be efficiently modulated to achieve high-efficiency photovoltaic devices. The highest PCE reached up to 18% due to the emergence of fused-BT-based molecule Y6, which has promoted the rapid progress of OSCs since 2019.

NANO ENERGY (2021)

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Article Multidisciplinary Sciences

Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds

Muhammad Khalid et al.

Summary: The global demand for renewable energy sources has led researchers to explore new sources and improve existing technologies. Solar energy is considered a promising option to address climate and energy crises due to its stability and eco-friendly production. In this study, small acceptor compounds were synthesized and utilized for the rational design of non-fullerene chromophores, showing potential for application in energy devices.

SCIENTIFIC REPORTS (2021)

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Article Chemistry, Physical

A time and resource efficient machine learning assisted design of non-fullerene small molecule acceptors for P3HT-based organic solar cells and green solvent selection

Asif Mahmood et al.

Summary: This study aims to predict the performance of P3HT based organic solar cells through machine learning models, selecting molecular descriptors with positive impact on PCE for better prediction, and providing new insights for material design and candidate selection.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Review Chemistry, Multidisciplinary

Recent advances in PM6:Y6-based organic solar cells

Qing Guo et al.

Summary: The past two years have seen rapid progress in organic solar cells, driven by the newly developed nonfullerene acceptor Y6. In addition to the development of donor/acceptor materials, other factors have also contributed to the advancement of OSCs. This review focuses on the classic PM6:Y6 material combination and summarizes recent progress in OSCs.

MATERIALS CHEMISTRY FRONTIERS (2021)

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Article Biochemistry & Molecular Biology

PubChem in 2021: new data content and improved web interfaces

Sunghwan Kim et al.

Summary: PubChem, a popular chemical information resource, has made substantial improvements in the past two years by adding data from over 100 new sources, updating its homepage and record pages, introducing new services like the Periodic Table and Pathway pages, and creating a special data collection related to COVID-19 and SARS-CoV-2 in response to the pandemic.

NUCLEIC ACIDS RESEARCH (2021)

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Article Chemistry, Multidisciplinary