Multi-Phase In Silico Discovery of Potential SARS-CoV-2 RNA-Dependent RNA Polymerase Inhibitors among 3009 Clinical and FDA-Approved Related Drugs

Jusanin, a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease

(2022) Yerlan M. Suleimen et al.   MOLECULES

A Decade of FDA-Approved Drugs (2010–2019): Trends and Future Directions

(2021) Dean G. Brown et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein

(2021) Firoz A. Dain Md Opo et al.   Scientific Reports

New quinoxaline derivatives as VEGFR-2 inhibitors with anticancer and apoptotic activity: Design, molecular modeling, and synthesis

(2021) Nawaf A. Alsaif et al.   BIOORGANIC CHEMISTRY

In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (Mpro)

(2021) Mohamed S. Alesawy et al.   MOLECULES

Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (COVID-19)

(2021) Amr El-Demerdash et al.   Biomolecules

Discovery of thieno[2,3-d]pyrimidine-based derivatives as potent VEGFR-2 kinase inhibitors and anti-cancer agents

(2021) Souad A. El-Metwally et al.   BIOORGANIC CHEMISTRY

Design and discovery of new antiproliferative 1,2,4-triazin-3(2H)-ones as tubulin polymerization inhibitors targeting colchicine binding site

(2021) Ibrahim H. Eissa et al.   BIOORGANIC CHEMISTRY

π–π Noncovalent Interaction Involving 1,2,4- and 1,3,4-Oxadiazole Systems: The Combined Experimental, Theoretical, and Database Study

(2021) Sergey Baykov et al.   MOLECULES

In silico strategies for modeling RNA aptamers and predicting binding sites of their molecular targets

(2021) Alejandro Escamilla-Gutiérrez et al.   NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS

Isolation, Crystal Structure, and In Silico Aromatase Inhibition Activity of Ergosta-5, 22-dien-3β-ol from the Fungus Gyromitra esculenta

(2021) Yerlan Melsuly Suleimen et al.   Journal of Chemistry

Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana

(2021) Roza I. Jalmakhanbetova et al.   Journal of Chemistry

Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate

(2021) Pavel V. Nesterov et al.   Symmetry-Basel

Biocompatible pH-Degradable Functional Capsules Based on Melamine Cyanurate Self-Assembly

(2021) Nfayem Imoro et al.   ACS Omega

Discovery of new anticancer thiourea-azetidine hybrids: design, synthesis, in vitro antiproliferative, SAR, in silico molecular docking against VEGFR-2, ADMET, toxicity, and DFT studies

(2021) Deepa R. Parmar et al.   BIOORGANIC CHEMISTRY

In silico methods and tools for drug discovery

(2021) Bilal Shaker et al.   COMPUTERS IN BIOLOGY AND MEDICINE

In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies

(2021) Mohamed S. Alesawy et al.   MOLECULES

In Silico Exploration of Potential Natural Inhibitors against SARS-Cov-2 nsp10

(2021) Ibrahim H. Eissa et al.   MOLECULES

Anticancer activity, spectroscopic and molecular docking of some new synthesized sugar hydrazones, Arylidene and α-Aminophosphonate derivatives

(2021) Hamada H. Amer et al.   Arabian Journal of Chemistry

Synthesis, Biological Evaluation and In Silico Studies of Certain Oxindole–Indole Conjugates as Anticancer CDK Inhibitors

(2020) Tarfah Al-Warhi et al.   MOLECULES

Discovery of new quinazolin-4(3H)-ones as VEGFR-2 inhibitors: Design, synthesis, and anti-proliferative evaluation

(2020) Ibrahim.H. Eissa et al.   BIOORGANIC CHEMISTRY

Tetradecyl 2,3-dihydroxybenzoate alleviates oligodendrocyte damage following chronic cerebral hypoperfusion through IGF-1 receptor

(2020) Mahmoud I. Youssef et al.   NEUROCHEMISTRY INTERNATIONAL

Systems pharmacological study illustrates the immune regulation, anti-infection, anti-inflammation, and multi-organ protection mechanism of Qing-Fei-Pai-Du decoction in the treatment of COVID-19

(2020) Jing Zhao et al.   PHYTOMEDICINE

Design and discovery of new 1,2,4‐triazolo[4,3‐ c ]quinazolines as potential DNA intercalators and topoisomerase II inhibitors

(2020) Mohamed S. Alesawy et al.   ARCHIV DER PHARMAZIE

Design, synthesis, and anti-proliferative evaluation of new quinazolin-4(3H)-ones as potential VEGFR-2 inhibitors

(2020) Khaled El-Adl et al.   BIOORGANIC & MEDICINAL CHEMISTRY

[1,2,4]Triazolo[4,3-c]quinazoline and bis([1,2,4]triazolo)[4,3-a:4′,3′-c]quinazoline derived DNA intercalators: Design, synthesis, in silico ADMET profile, molecular docking and anti-proliferative evaluation studies

(2020) Khaled El-Adl et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Effect of Hydrogen Bond Donors and Acceptors on CO2 Absorption by Deep Eutectic Solvents

(2020) Tausif Altamash et al.   Processes

Binding affinity in drug design: experimental and computational techniques

(2019) Visvaldas Kairys et al.   Expert Opinion on Drug Discovery

Advancing Drug Discovery via Artificial Intelligence

(2019) H.C. Stephen Chan et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Artificial intelligence in drug design

(2018) Feisheng Zhong et al.   Science China-Life Sciences

Development of an in silico prediction model for chemical-induced urinary tract toxicity by using naïve Bayes classifier

(2018) Hui Zhang et al.   MOLECULAR DIVERSITY

Drug repurposing: progress, challenges and recommendations

(2018) Sudeep Pushpakom et al.   NATURE REVIEWS DRUG DISCOVERY

An evaluation of in-silico methods for predicting solute partition in multiphase complex fluids – A case study of octanol/water partition coefficient

(2018) Mattia Turchi et al.   CHEMICAL ENGINEERING SCIENCE

Computational Multitarget Drug Design

(2017) Weilin Zhang et al.   Journal of Chemical Information and Modeling

On the Integration of In Silico Drug Design Methods for Drug Repurposing

(2017) Eric March-Vila et al.   Frontiers in Pharmacology

Design, molecular docking and synthesis of some novel 4-acetyl-1-substituted-3,4-dihydroquinoxalin-2(1H)-one derivatives for anticonvulsant evaluation as AMPA-receptor antagonists

(2016) Abdel-Ghany A. El-Helby et al.   MEDICINAL CHEMISTRY RESEARCH

An overview of molecular fingerprint similarity search in virtual screening

(2015) Ingo Muegge et al.   Expert Opinion on Drug Discovery

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

(2015) Jumin Lee et al.   Journal of Chemical Theory and Computation

How Drugs are Developed and Approved by the FDA: Current Process and Future Directions

(2014) Arthur A Ciociola et al.   AMERICAN JOURNAL OF GASTROENTEROLOGY

Molecular Similarity in Medicinal Chemistry

(2013) Gerald Maggiora et al.   JOURNAL OF MEDICINAL CHEMISTRY

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Anti-Inflammatory Activity of Hyperoside Through the Suppression of Nuclear Factor-κB Activation in Mouse Peritoneal Macrophages

(2011) Su-Jin Kim et al.   AMERICAN JOURNAL OF CHINESE MEDICINE

How Do 2D Fingerprints Detect Structurally Diverse Active Compounds? Revealing Compound Subset-Specific Fingerprint Features through Systematic Selection

(2011) Kathrin Heikamp et al.   Journal of Chemical Information and Modeling

Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction

(2010) Gisbert Schneider et al.   Future Medicinal Chemistry

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

(2010) Madhavi Sastry et al.   Journal of Chemical Information and Modeling

Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

(2010) Jianxin Duan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY