Original Research

Published on 20 Jan 2023

In silico identification of potential inhibitors of acyl carrier protein reductase and acetyl CoA carboxylase of Plasmodium falciparum in antimalarial therapy

in In silico Methods and Artificial Intelligence for Drug Discovery

Elliasu Y. Salifu
James Abugri
Issahaku A. Rashid
Festus Osei
Joseph Atia Ayariga

Frontiers in Drug Discovery

doi 10.3389/fddsv.2023.1087008

2,437 views
4 citations

Brief Research Report

Published on 09 Jan 2023

Determination of nucleoside DOT1L inhibitors’ residence times by τRAMD simulations

in In silico Methods and Artificial Intelligence for Drug Discovery

Carlos D. Flores-León
Luis Fernando Colorado-Pablo
Miguel Á. Santos-Contreras
Rodrigo Aguayo-Ortiz

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1083198

1,544 views
1 citation

Editorial

Published on 05 Jan 2023

Editorial: Insights in silico methods and artificial intelligence for drug discovery: 2022

in In silico Methods and Artificial Intelligence for Drug Discovery

José L. Medina-Franco

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1126955

1,743 views
1 citation

Original Research

Published on 23 Dec 2022

Discovery of novel spike/ACE2 inhibitory macrocycles using in silico reinforcement learning

in In silico Methods and Artificial Intelligence for Drug Discovery

Lev Shapira
Shaul Lerner
Guila Assayag
Alexandra Vardi
Dikla Haham
Gideon Bar
Vicky Fidelsky Kozokaro
Maayan Elias Robicsek
Immanuel Lerner
Amit Michaeli

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1085701

1,332 views
2 citations

Methods

Published on 19 Dec 2022

Enhanced utility of AI/ML methods during lead optimization by inclusion of 3D ligand information

in In silico Methods and Artificial Intelligence for Drug Discovery

Leo S. Bleicher
Ton van Daelen
J. Dana Honeycutt
Moises Hassan
Jayaraman Chandrasekhar
William Shirley
Vickie Tsui
Uli Schmitz

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1074797

4,783 views
4 citations

Original Research

Published on 12 Dec 2022

In silico mapping of the dynamic interactions and structure-activity relationship of flavonoid compounds against the immune checkpoint programmed-cell death 1 pathway

in In silico Methods and Artificial Intelligence for Drug Discovery

Geraldo Rodrigues Sartori
Aline de Oliveira Albuquerque
Andrielly Henriques Santos-Costa
Luca Milério Andrade
Diego da Silva Almeida
Eduardo Menezes Gaieta
Jean Vieira Sampaio
Vitória Taiana de Melo Lima Albuquerque
João Hermínio Martins Da Silva

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1032587

3,002 views
4 citations

Review

Published on 02 Nov 2022

Artificial intelligence for antiviral drug discovery in low resourced settings: A perspective

in In silico Methods and Artificial Intelligence for Drug Discovery

Cyril T. Namba-Nzanguim
Gemma Turon
Conrad V. Simoben
Ian Tietjen
Luis J. Montaner
Simon M. N. Efange
Miquel Duran-Frigola
Fidele Ntie-Kang

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1013285

4,614 views
7 citations

Original Research

Published on 11 Oct 2022

Artificial intelligence platform, RADR®, aids in the discovery of DNA damaging agent for the ultra-rare cancer Atypical Teratoid Rhabdoid Tumors

in In silico Methods and Artificial Intelligence for Drug Discovery

Joseph McDermott
Drew Sturtevant
Umesh Kathad
Sudhir Varma
Jianli Zhou
Aditya Kulkarni
Neha Biyani
Caleb Schimke
William C. Reinhold
Fathi Elloumi

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1033395

3,497 views
5 citations

Methods

Published on 10 Oct 2022

In silico immunogenicity assessment for sequences containing unnatural amino acids: A method using existing in silico algorithm infrastructure and a vision for future enhancements

in In silico Methods and Artificial Intelligence for Drug Discovery

Aimee E. Mattei
Andres H. Gutierrez
William D. Martin
Frances E. Terry
Brian J. Roberts
Amy S. Rosenberg
Anne S. De Groot

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.952326

10,469 views
9 citations

Brief Research Report

Published on 05 Oct 2022

Ligand-based discovery of a novel GATA2 inhibitor targeting acute myeloid leukemia cells

in In silico Methods and Artificial Intelligence for Drug Discovery

Juan Bautista Menendez-Gonzalez
Kathryn E. Strange
Marcella Bassetto
Andrea Brancale
Neil P. Rodrigues
Salvatore Ferla

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1013229

2,896 views
3 citations

Perspective

Published on 04 Oct 2022

How artificial intelligence enables modeling and simulation of biological networks to accelerate drug discovery

in In silico Methods and Artificial Intelligence for Drug Discovery

Mauro DiNuzzo

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1019706

5,650 views
3 citations

Editorial

Published on 08 Sep 2022

Editorial: Development of COVID-19 therapies: Lessons learnt and ongoing efforts

in In silico Methods and Artificial Intelligence for Drug Discovery

Bruno O. Villoutreix
Claudio N. Cavasotto
Juan Fernandez-Recio

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.1019705

606 views

Brief Research Report

Published on 08 Jul 2022

The Prospects of Monte Carlo Antibody Loop Modelling on a Fault-Tolerant Quantum Computer

in In silico Methods and Artificial Intelligence for Drug Discovery

Jonathan Allcock
Anna Vangone
Agnes Meyder
Stanislaw Adaszewski
Martin Strahm
Chang-Yu Hsieh
Shengyu Zhang

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.908870

3,255 views
6 citations

Mini Review

Published on 26 May 2022

Overcoming Market Failures in Pandemic Drug Discovery Through Open Science: A Canadian Solution

in In silico Methods and Artificial Intelligence for Drug Discovery

E. Richard Gold
Aled M. Edwards

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.898654

6,446 views
4 citations

Review

Published on 10 May 2022

Peptide-Based Strategies Against SARS-CoV-2 Attack: An Updated In Silico Perspective

in In silico Methods and Artificial Intelligence for Drug Discovery

G. Moroy
P. Tuffery

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.899477

4,781 views
11 citations

Mini Review

Published on 10 May 2022

Furin and COVID-19: Structure, Function and Chemoinformatic Analysis of Representative Active Site Inhibitors

in In silico Methods and Artificial Intelligence for Drug Discovery

Bruno O. Villoutreix
Iker Badiola
Abdel-Majid Khatib

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.899239

6,213 views
15 citations

Navigation group

Articles

In silico identification of potential inhibitors of acyl carrier protein reductase and acetyl CoA carboxylase of Plasmodium falciparum in antimalarial therapy

Determination of nucleoside DOT1L inhibitors’ residence times by τRAMD simulations

Editorial: Insights in silico methods and artificial intelligence for drug discovery: 2022

Discovery of novel spike/ACE2 inhibitory macrocycles using in silico reinforcement learning

Enhanced utility of AI/ML methods during lead optimization by inclusion of 3D ligand information

In silico mapping of the dynamic interactions and structure-activity relationship of flavonoid compounds against the immune checkpoint programmed-cell death 1 pathway

Artificial intelligence for antiviral drug discovery in low resourced settings: A perspective

Artificial intelligence platform, RADR®, aids in the discovery of DNA damaging agent for the ultra-rare cancer Atypical Teratoid Rhabdoid Tumors

In silico immunogenicity assessment for sequences containing unnatural amino acids: A method using existing in silico algorithm infrastructure and a vision for future enhancements

Ligand-based discovery of a novel GATA2 inhibitor targeting acute myeloid leukemia cells

How artificial intelligence enables modeling and simulation of biological networks to accelerate drug discovery

Editorial: Development of COVID-19 therapies: Lessons learnt and ongoing efforts

The Prospects of Monte Carlo Antibody Loop Modelling on a Fault-Tolerant Quantum Computer

Overcoming Market Failures in Pandemic Drug Discovery Through Open Science: A Canadian Solution

Peptide-Based Strategies Against SARS-CoV-2 Attack: An Updated In Silico Perspective

Furin and COVID-19: Structure, Function and Chemoinformatic Analysis of Representative Active Site Inhibitors