Review
Accepted on 18 Jun 2025
Recent Advances in AI-Based Toxicity Prediction for Drug Discovery
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1632046
- 173 views
Type at least 3 characters
497 articles
Original Research
Published on 18 Jun 2025
Integrative computational approaches identify haptoglobin inhibitors to modulate erythrocyte sedimentation rate in trauma-linked inflammatory and haematological malignancies
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1611972
- 417 views
Original Research
Published on 17 Jun 2025
Stable H-bond networks are crucial for selective CLK1 inhibition: a computational perspective
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1582515
- 376 views
Original Research
Published on 12 Jun 2025
In silico molecular studies of Phosphinogold(I) thiocarbohydrate complexes: insights into multi-target anticancer mechanisms
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1533026
- 741 views
Original Research
Published on 11 Jun 2025
Computational methodology and molecular dynamics analysis of andrographolide bioactivity against Cutibacterium acnes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1627758
- 497 views
Mini Review
Published on 10 Jun 2025
Atomistic simulation of olefin polymerization reaction by organometallic catalyst: significant role of microscopic structural dynamics of (pyridylamido) Hf(IV) complex in catalytic reactivity
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1618025
- 663 views
Original Research
Accepted on 09 Jun 2025
Epigallocatechin-3-Gallate: A Multi-Target Bioactive Molecule Derived from Green Tea Against Oropouche Virus -A Computational Approach with The Host-Pathogen Network Modulation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1590498
- 226 views
Original Research
Accepted on 04 Jun 2025
Computational Prediction for the Formation of Amides and Thioamides in the Gas Phase Interstellar Medium (ISM)
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1615586
- 377 views
Original Research
Accepted on 04 Jun 2025
Effects of temperature, pressure, and hydration on the microstructural characteristics and mechanical properties of calcite
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1568585
- 179 views
Original Research
Published on 03 Jun 2025
Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1603948
- 789 views
Original Research
Published on 22 May 2025
Design of novel pyrazole and benzofuran-based derivatives as potent acetylcholinesterase inhibitors for Alzheimer’s disease management
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1614462
- 2,068 views
Original Research
Published on 22 May 2025
Inhibitory effect of Fisetin against the aggregation process of SOD1 E100K mutant: computer-based drug design as a potential therapeutic for ALS disease
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1569777
- 1,222 views
Original Research
Published on 06 May 2025
Two-dimensional coronene fractals: modified reverse degree indices, comparative analysis of information entropy and predictive modeling of spectral properties
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1588942
- 746 views
Original Research
Published on 02 May 2025
Mathematical modeling and estimation of physicochemical characteristics of pneumonia treatment drugs through a novel approach K-Banhatti topological descriptors
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1564809
- 950 views
Original Research
Published on 29 Apr 2025
Predictive modelling and ranking: Azadirachta indica compounds through indices and multi-criteria decision-making techniques
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1580267
- 1,120 views
Original Research
Published on 04 Apr 2025
Virtual screening and molecular dynamics of anti-Alzheimer compounds from Cardiospermum halicacabum via GC-MS
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1586728
- 1,304 views