Machine learning based QSAR and Molecular Dynamics simulations in the structural design and mechanism of action of imidazole derivatives with anti-melanoma activity by Rosalvo Ferreira de Oliveira Neto, Sérgio Ruschi Bergamachi Silva, Cintia Emi Yanaguibashi Leal, Edilson Beserra de Alencar Filho

Subjects: Get full text

3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds by Shunlai Li, Rutao Zhang, Hongguang Du

“…Self-organizing molecular field analysis (SOMFA) (a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method) is used to study the structure-activity correlation of 3-pyrrole substituted indolin-2-ones VEGFR-2 inhibitors. …”
Get full text

Rational design of novel phenol ether derivatives as non-covalent proteasome inhibitors through 3D-QSAR, molecular docking and ADMET prediction by Miao Yuan, Hanwen Ji, Fengxin Sun, Qiang Chen, Ping Cheng

Subjects: Get full text

Vulcanização com óleos vegetais: Relações quantitativas estrutura-atividade e análise qualitativa by Helson Moreira da Costa, Valéria Dutra Ramos, Caio Daflon Martins

Subjects: “…Modelagem Molecular. Propriedades QSAR…”
Get full text

PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA by Adolfo E. Ensuncho, Diana B. Ramírez, Jesús M. López

“…In this sense, the QSAR models developed could be used to anticipate toxicity profiles and evaluate the chemical hazard of the studied substances.…”
Get full text

Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis by Yakubu Ya'u Muhammad, Adamu Uzairu

Subjects: Get full text

3D-QSAR, design, molecular docking and dynamics simulation studies of novel 6-hydroxybenzothiazole-2-carboxamides as potentially potent and selective monoamine oxidase B inhibitors by Dong Xie, Dong Xie, Yongzheng Tian, Li Cao, Penghang Guo, Penghang Guo, Zhibiao Cai, Jie Zhou

Subjects: Get full text

IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES. by Momohjimoh Idris Ovaku, Stephen Eyije Abech, Gideon Adamu Shallangwa, Adamu Uzairu

Subjects: Get full text

Molecular docking and quantitative structure-activity relationships for a series of Trypanosoma cruzi dihydroorotate dehydrogenase inhibitors by Gabriela Ciffeli de Jesus, Tatiana Santana Ribeiro, Adriano D. Andricopulo, Leonardo Luiz Gomes Ferreira

Subjects: Get full text

The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study by Olusola Olalekan Elekofehinti, Foluso Adeola Taiwo, Moses Orimoloye Akinjiyan, Ifeoluwa Rachael Adetoyi, Folasade Oluwatobiloba Ayodeji, Adedotun Olayemi Oluwatuyi, Oluwapelumi Nifesimi Akintoye, Idayat Oyinkansola Kehinde, Bolanle Esther Adedapo, Opeyemi Iwaloye

Subjects: Get full text

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE by Ibrahim Tijjani Ibrahim, Adamu Uzairu, Balarabe Sagagi

Subjects: “…QSAR…”
Get full text

Computational studies and structural insights for discovery of potential natural aromatase modulators for hormone-dependent breast cancer by Snehal Aditya Arvindekar, Sanket Rathod, Prafulla Balkrishna Choudhari, Pradnya Kiran Mane, Aditya Umesh Arvindekar, Suraj Narayan Mali, Bapu Thorat

Subjects: Get full text

Global Assessment of Emerging Contaminant Removal in Wastewater Treatment Plants: <i>In Silico</i> Hazard Screening and Risk Evaluation by Arianna Sgariboldi, Elena Posté, Nicola Chirico, Alessandro Sangion, Marco Evangelista, Cristiana Morosini, Andrea Re, Vincenzo Torretta, Ester Papa

Subjects: Get full text

Quadratic descriptors and reduction methods in a two-layered model for compound inference by Jianshen Zhu, Naveed Ahmed Azam, Shengjuan Cao, Ryota Ido, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu

Subjects: Get full text

Novel (Q)SAR models for prediction of reversible and time-dependent inhibition of cytochrome P450 enzymes by Sadegh Faramarzi, Arianna Bassan, Kevin P. Cross, Xinning Yang, Glenn J. Myatt, Donna A. Volpe, Lidiya Stavitskaya

Subjects: Get full text

Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types by Hanine Hadni, Mohamed Mazigh, El’mbarki Charif, Asmae Bouayad, Menana Elhallaoui

“…Modeling studies using 3D-QSAR and molecular docking methods were performed on a set of 34 hybrids of 4-aminoquinoline derivatives previously studied as effective antimalarial agents of wild type and quadruple mutant Plasmodium falciparum dihydrofolate reductase (DHFR). …”
Get full text

CombinatorixPy: Advancing mixture descriptors for computational chemistry by Rahil Ashtari Mahini, Gerardo Casanola-Martin, Stephen Szwiec, Simone A. Ludwig, Bakhtiyor Rasulev

Subjects: Get full text

A Simple Machine Learning-Based Quantitative Structure–Activity Relationship Model for Predicting pIC₅₀ Inhibition Values of FLT3 Tyrosine Kinase by Jackson J. Alcázar, Ignacio Sánchez, Cristian Merino, Bruno Monasterio, Gaspar Sajuria, Diego Miranda, Felipe Díaz, Paola R. Campodónico

Subjects: Get full text

CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones by V. Radhika, S. Sree Kanth, M. Vijjulatha

“…QSAR models were computed with Sybyl. The 3D QSAR model showed very good statistical result, namely q2, r2 and r2pred values were high for both CoMFA and CoMSIA. …”
Get full text

Molecular Modeling Studies of Substituted 2,4,5-Trisubstituted Triazolinones Aryl and Nonaryl Derivatives as Angiotensin II AT1 Receptor Antagonists by Mukesh C. Sharma, D. V. Kohli, Smita Sharma

“…A series of 2,4,5-trisubstituted triazolinones aryl and nonaryl derivatives were subjected to Group-based QSAR, k-nearest neighbour molecular field analysis, and pharmacophore mapping. …”
Get full text