Papers citing Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor
Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future
Journal of Chemical Information and Modeling · 2017
Павел Геннадьевич Полищук
Read original paper ↗ ·Application of two-dimensional binary fingerprinting methods for the design of selective Tankyrase I inhibitors
Molecular Diversity · 2017
BS Muddukrishna, Vasudev Pai, Richard Lobo, Aravinda Pai
Read original paper ↗ ·Privileged substructures for anti-sickling activity via cheminformatic analysis
RSC Advances · 2018
Chuleeporn Phanus‐umporn, Watshara Shoombuatong, Veda Prachayasittikul, Nuttapat Anuwongcharoen, Chanin Nantasenamat
Read original paper ↗ ·Study of Conformational and Supramolecular Structural Stability of Propylene‐Bridged 2‐Pyridone Dimers
ChemistrySelect · 2018
Sunil K. Rai, Shaziya Khanam, Ashish K. Tewari
Read original paper ↗ ·A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts
Chemical Reviews · 2019
Robin Taylor, P.A. Wood
Read original paper ↗ ·De-Risking Early-Stage Drug Development With a Bespoke Lattice Energy Predictive Model: A Materials Science Informatics Approach to Address Challenges Associated With a Diverse Chemical Space
Journal of Pharmaceutical Sciences · 2019
Tiffany Lai, Klimentina Pencheva, Ernest H. H. Chow, Robert Docherty
Read original paper ↗ ·Review and Modeling of Crystal Growth of Atropisomers from Solutions
Processes · 2019
Lotfi Derdour, Eric J. Chan, Dimitri B. Skliar
Read original paper ↗ ·A high throughput molecular screening for organic electronics via machine learning: present status and perspective
Japanese Journal of Applied Physics · 2019
Akinori Saeki, Kakaraparthi Kranthiraja
Read original paper ↗ ·Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory
Journal of Chemical Information and Modeling · 2019
Richard Marchese Robinson, Dawn L. Geatches, Chris A. Morris, R. Mackenzie, Andrew G. P. Maloney, Kevin J. Roberts, Alexandru A. Moldovan, Ernest H. H. Chow, Klimentina Pencheva, Dinesh Ramesh Mirpuri Vatvani
Read original paper ↗ ·Best Practices for Constructing Reproducible QSAR Models
Methods in pharmacology and toxicology · 2020
Chanin Nantasenamat
Read original paper ↗ ·Flexibility in early drug discovery: focus on the beyond-Rule-of-5 chemical space
Drug Discovery Today · 2020
Giulia Caron, Vito Digiesi, Sara Solaro, Giuseppe Ermondi
Read original paper ↗ ·Computational Insights into Kinetic Hindrance Affecting Crystallization of Stable Forms of Active Pharmaceutical Ingredients
Crystal Growth & Design · 2020
Yuriy A. Abramov, Peiyu Zhang, Qiao Zeng, Mingjun Yang, Yang Liu, Sivakumar Sekharan
Read original paper ↗ ·Recent Advances in Co-processed APIs and Proposals for Enabling Commercialization of These Transformative Technologies
Molecular Pharmaceutics · 2020
Luke Schenck, Deniz Erdemir, Lindsey Saunders Gorka, Jeremy M. Merritt, Ivan Marziano, Raimundo Ho, Mei Lee, Joseph W. Bullard, Moussa Boukerche, Steven Ferguson, Alastair James Florence, Saif A. Khan, Changquan Calvin Sun
Read original paper ↗ ·One class classification as a practical approach for accelerating π–π co-crystal discovery
Chemical Science · 2020
Aikaterini Vriza, Angelos B. Canaj, Rebecca Vismara, Laurence J. Kershaw Cook, Troy D. Manning, Michael W. Gaultois, P.A. Wood, Vitaliy A. Kurlin, Neil G. Berry, Matthew Stephen Dyer, Matthew J. Rosseinsky
Read original paper ↗ ·Molecular modelling assisted design of napthalimide-dihydropyrimidinone conjugates as potential cytotoxic agents
Journal of Saudi Chemical Society · 2021
Mohammed Shaheer Malik, Syed Farooq Adil, Zaki S. Seddigi, Moataz H. Morad, Rabab Sharaf Jassas, Ismail I. Thagafi, Hatem M. Altass, Qazi Mohammad Sajid Jamal, Syed Riyaz, Reem I. Alsantali, Abdulrahman Al‐Warthan, Mohammad Azam Ansari, Saleh A. Ahmed
Read original paper ↗ ·Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks
ACS Central Science · 2021
Zach Jensen, Soonhyoung Kwon, Daniel Schwalbe‐Koda, Cecilia Paris, Rafael Gómez‐Bombarelli, Yuriy Román‐Leshkov, Avelino Corma, Manuel Moliner, Elsa Olivetti
Read original paper ↗ ·Novel Pyran-Linked Phthalazinone-Pyrazole Hybrids: Synthesis, Cytotoxicity Evaluation, Molecular Modeling, and Descriptor Studies
Frontiers in Chemistry · 2021
Mohammed Shaheer Malik, Basim H. Asghar, Riyaz Syed, Reem I. Alsantali, Moataz H. Morad, Hatem M. Altass, Ziad Moussa, Ismail I. Althagafi, Rabab Sharaf Jassas, Saleh A. Ahmed
Read original paper ↗ ·Relationships between Changes in Guest Ion Properties and in the Host Framework Topology in Ionic Coordination Polymers
Crystal Growth & Design · 2021
Pavel N. Zolotarev
Read original paper ↗ ·Synthesis and Theoretical Study of Novel Imidazo[4,5-b]pyrazine-Conjugated Benzamides as Potential Anticancer Agents
Russian Journal of Organic Chemistry · 2021
K. Kalpana, R. Syed, J. Saranya, M. Rafi, B. Ravi Kiran
Read original paper ↗ ·In Silico Study Approach on a Series of 50 Polyphenolic Compounds in Plants; A Comparison on the Bioavailability and Bioactivity Data
Molecules · 2022
Amalia Ștefaniu, Lucia Camelia Pirvu
Read original paper ↗ ·Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization
Chemistry of Materials · 2022
Mansoor Ani Najeeb, Rodolfo Keesey, Margaret Zeile, Venkateswaran Shekar, Zhi Li, Nicholas Leiby, Matthias Zeller, Emory M. Chan, Joshua Schrier, Alexander J. Norquist
Read original paper ↗ ·Physicochemical Space of Synthetic and Natural Pesticides – A Meta-Analysis
PhytoFrontiers™ · 2022
Sylvain Dubey, Florian Guignard, Alain Gaume, Katia Gindro, Sylvain Schnée, Mathis Joz-Roland, Olivier Broennimann, Olga Dubey
Read original paper ↗ ·An ecosystem for digital reticular chemistry
ChemRxiv · 2022
Kevin Maik Jablonka, Andrew Rosen, Aditi S. Krishnapriyan, Berend Smit
Read original paper ↗ ·Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy
ChemRxiv · 2022
Thomas Evangelidis, Ilektra‐Chara Giassa, Mario Lovrić
Read original paper ↗ ·Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy
ChemRxiv · 2022
Thomas Evangelidis, Ilektra‐Chara Giassa, Mario Lovrić
Read original paper ↗ ·An Ecosystem for Digital Reticular Chemistry
ACS Central Science · 2023
Kevin Maik Jablonka, Andrew Rosen, Aditi S. Krishnapriyan, Berend Smit
Read original paper ↗ ·PREFMoDeL: A Systematic Review and Proposed Taxonomy of Biomolecular Features for Deep Learning
Applied Sciences · 2023
Jacob L. North, Victor L. Hsu
Read original paper ↗ ·Untitled work
Journal of Medicinal and Chemical Sciences · 2023
Adel Najar, Asma Eswayah, Moayed Ben Moftah, Ruwida M. K. Omar, Eman Bobtaina, M.I. Najwa, Tawfeg A. Elhisadi, Tahani Aeyad, Salha M. Tawati, Aliaa M. M. Khalifa, Aly Abdou, Ahmed Emhamed DowAltome
Read original paper ↗ ·Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences
Journal of Chemical Information and Modeling · 2023
Dakota L. Folmsbee, David Ryan Koes, Geoffrey Hutchison
Read original paper ↗ ·Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach
Physical Chemistry Chemical Physics · 2023
Markéta Tichotová, Lucie Tučková, Hugo Kocek, Aleš Růžička, Michal Straka, Eliška Procházková
Read original paper ↗ ·De novo molecule design towards biased properties via a deep generative framework and iterative transfer learning
Digital Discovery · 2024
Kianoosh Sattari, Dawei Li, Bhupalee Kalita, Yunchao Xie, Fatemeh Barmaleki Lighvan, Olexandr Isayev, Jian Lin
Read original paper ↗ ·Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds
Physical Chemistry Chemical Physics · 2024
Ulrich Sternberg, Markéta Tichotová, Lucie Tučková, Aneta Ešnerová, Jan Hanus, Ondřej Baszczyňski, Eliška Procházková
Read original paper ↗ ·The hapten rigidity improves antibody performances in immunoassay for rifamycins: Immunovalidation and molecular mechanism
Journal of Hazardous Materials · 2024
Yingjie Zhang, Weilin Wu, Qing Li, Penghui Zhou, Kai Wen, Jianzhong Shen, Zhanhui Wang
Read original paper ↗ ·Computer-aided drug discovery of c-Abl kinase inhibitors from plant compounds against chronic myeloid leukemia
Journal of Biomolecular Structure and Dynamics · 2024
Mohammed M. Alshehri, Neeraj Kumar, Najwa Ahmad Kuthi, Zainab Olaide, Mohammed Kanan Alshammari, Ridwan Opeyemi Bello, Mohammed Khalid Alghazwni, Ahmed Mughram Alshehri, Omaymah Mohammed Alshlali, Zainab Ashimiyu‐Abdusalam, Haruna Isiyaku Umar
Read original paper ↗ ·Computational Screening of Hydrophobic Zeolites for the Removal of Emerging Organic Contaminants from Water
ChemPhysChem · 2024
Jakob Brauer, Michael Fischer
Read original paper ↗ ·Machine-learning-assisted high-throughput identification of potent and stable neutralizing antibodies against all four dengue virus serotypes
Scientific Reports · 2024
Piyatida Natsrita, Phasit Charoenkwan, Watshara Shoombuatong, Panupong Mahalapbutr, Kiatichai Faksri, Sorujsiri Chareonsudjai, Thanyada Rungrotmongkol, Chonlatip Pipattanaboon
Read original paper ↗ ·Leveraging new approach methodologies: ecotoxicological modelling of endocrine disrupting chemicals to Danio rerio through machine learning and toxicity studies
Toxicology Mechanisms and Methods · 2024
Gopal Italiya, Sangeetha Subramanian
Read original paper ↗ ·Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings
Journal of Chemical Information and Modeling · 2024
Jessica Braun, Paul Katzberger, Gregory A. Landrum, Sereina Riniker
Read original paper ↗ ·Insight into Redox Sites and Intermolecular Interactions of Soil Dissolved Organic Matter through Diverse-Compost Applications Using VSOMM2 and Schrödinger
ACS ES&T Engineering · 2024
Xinyu Zhao, Beidou Xi, Yan Wang, Qiuling Dang, Zebin Tian, Danmei Cai, Yun Lu
Read original paper ↗ ·Analyzing the Linker Structure of PROTACs throughout the Induction Process: Computational Insights
Journal of Medicinal Chemistry · 2025
Yihao Li, Xiaoxuan Zhang, Jiali Xie, Dan Meng, Ming Liu, Yuxiang Chang, Guangrong Feng, Junhao Jiang, Ping Deng
Read original paper ↗ ·31P NMR Study of P‐Chirogenic Phosphaphenanthrenes with Molecular Flexibility tuned by Amino Acid Substituents
Chemistry - A European Journal · 2025
Anna Hruzíková, Vahid Barati, Aneta Ešnerová, Ivana Cı́sařová, Aleš Růžička, Ondřej Baszczyňski, Eliška Procházková
Read original paper ↗ ·Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift
Research Square · 2025
Stefan M. Ivanov
Read original paper ↗ ·Dimerizing Heptamethine Cyanine Fluorophores from the Meso Position: Synthesis, Optical Properties, and Metal Sensing Studies
Organic Letters · 2025
Tarek Erfan Ahmed, Maged Henary
Read original paper ↗ ·Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments
Journal of Chemical Information and Modeling · 2025
Jessica Braun, Paul Katzberger, Gregory A. Landrum, Djahan Lamei, Sereina Riniker
Read original paper ↗ ·Graph Attention Networks for Accurate and Explainable Prediction of CO 2 Solubility in Diverse Physical Solvents
Precision Chemistry · 2025
Chenggang Bao, Zhou Fan, Chundong Zhang, Zunmin Zhang
Read original paper ↗ ·Quantifying Molecular Flexibility Using Crystallographically Accessible Conformational Space
Journal of Chemical Information and Modeling · 2026
Patrick McCabe, Jason C. Cole
Read original paper ↗ ·An efficient computational chemistry approach to generating negative data for drug discovery pipeline validation
Frontiers in Bioinformatics · 2026
Stefan M. Ivanov
Read original paper ↗ ·GenGLem: a generative framework for capturing chemical cliffs in energetic materials
Research Square · 2026
Huajie Liu, Wenjing Wu
Read original paper ↗ ·Lipophilicity Through the Lens of HPLC
IntechOpen eBooks · 2026
Laurence Philippe-Venec, Andrew Chervenak
Read original paper ↗ ·Ethoxy Meso-Modified Heptamethine Cyanine Fluorophores: Synthesis, Photophysical Properties and BSA Sensing Study
Molecules · 2026
Tarek Erfan Ahmed, Maged Henary
Read original paper ↗ ·