Frontiers in Drug Discovery | In silico Methods and Artificial Intelligence for Drug Discovery

Review

Published on 25 Jul 2023

The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study

in In silico Methods and Artificial Intelligence for Drug Discovery

Mateus Sá Magalhães Serafim
Simone Queiroz Pantaleão
Elany Barbosa da Silva
James H. McKerrow
Anthony J. O’Donoghue
Bruno Eduardo Fernandes Mota
Kathia Maria Honorio
Vinícius Gonçalves Maltarollo

Frontiers in Drug Discovery

doi 10.3389/fddsv.2023.1237655

4,671 views
7 citations

Review

Published on 21 Jun 2023

Yin-yang in drug discovery: rethinking de novo design and development of predictive models

in In silico Methods and Artificial Intelligence for Drug Discovery

Ana L. Chávez-Hernández
Edgar López-López
José L. Medina-Franco

Frontiers in Drug Discovery

doi 10.3389/fddsv.2023.1222655

6,950 views
5 citations

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

4,397 views
9 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

2,776 views
3 citations

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

2,737 views
3 citations

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

2,595 views
3 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

9,291 views
11 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

5,054 views
5 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

8,305 views
15 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

5,521 views
10 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

15,576 views
16 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

4,565 views
4 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

8,982 views
10 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

1,102 views
1 citation

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

4,675 views
11 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

8,177 views
5 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

6,668 views
12 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

8,420 views
21 citations

Perspective

Published on 07 Feb 2022

Deep Machine Learning for Computer-Aided Drug Design

in In silico Methods and Artificial Intelligence for Drug Discovery

Jürgen Bajorath

Frontiers in Drug Discovery

doi 10.3389/fddsv.2022.829043

9,101 views
29 citations

Review

Published on 25 Jan 2022

Is Covid-19 Severity Associated With ACE2 Degradation?

in In silico Methods and Artificial Intelligence for Drug Discovery

Ugo Bastolla
Patrick Chambers
David Abia
Maria-Laura Garcia-Bermejo
Manuel Fresno

Frontiers in Drug Discovery

doi 10.3389/fddsv.2021.789710

12,099 views
35 citations

Original Research

Published on 27 Oct 2021

Deep Learning Prediction of Adverse Drug Reactions in Drug Discovery Using Open TG–GATEs and FAERS Databases

in In silico Methods and Artificial Intelligence for Drug Discovery

Attayeb Mohsen
Lokesh P. Tripathi
Kenji Mizuguchi

Frontiers in Drug Discovery

doi 10.3389/fddsv.2021.768792

16,188 views
49 citations

Specialty Grand Challenge

Published on 28 Jul 2021

Grand Challenges of Computer-Aided Drug Design: The Road Ahead

in In silico Methods and Artificial Intelligence for Drug Discovery

José L. Medina-Franco

Frontiers in Drug Discovery

doi 10.3389/fddsv.2021.728551

22,521 views
47 citations

46 articles

articles

The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study

Yin-yang in drug discovery: rethinking de novo design and development of predictive models

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

Deep Machine Learning for Computer-Aided Drug Design

Is Covid-19 Severity Associated With ACE2 Degradation?

Deep Learning Prediction of Adverse Drug Reactions in Drug Discovery Using Open TG–GATEs and FAERS Databases

Grand Challenges of Computer-Aided Drug Design: The Road Ahead