Concepedia

Solvent Effects In Docking

Solvent Effects in Docking is a molecular docking phenomenon that accounts for the influence of solvent molecules on ligand-binding affinity and conformation by incorporating solvation thermodynamics and solvent-mediated interactions into the docking algorithm’s scoring function.

193

Publications

9.9K

Citations

800

Authors

363

Institutions

Publications per year

2017–2026

113

Parents

Publications

193

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring

Huiyong Sun, Youyong Li, Mingyun Shen et al. · Physical Chemistry Chemical Physics · 2014 · 530 citations

, , +16

Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Necmi Dege, Halil Gökçe, Onur Erman Doĝan et al. · Colloids and Surfaces A Physicochemical and Engineering Aspects · 2022 · 387 citations

, , +17

Crystal contacts as nature's docking solutions

Evgeny Krissinel · Journal of Computational Chemistry · 2009 · 386 citations

, , +13

Rapid Context-Dependent Ligand Desolvation in Molecular Docking

Michael M. Mysinger, Brian K. Shoichet · Journal of Chemical Information and Modeling · 2010 · 331 citations

, , +17

Integrating Molecular Docking and Molecular Dynamics Simulations

Lucianna Helene Santos, Rafaela Salgado Ferreira, Ernesto R. Caffarena · Methods in molecular biology · 2019 · 280 citations

, , +14

1–5 of 193

Authors

800

  1. YS
    Y. Sheena Mary

    Fatima Mata National College, India

    16 publications · 630 citations

    12

    h-index

  2. NE
    N. Elangovan

    Bharathidasan University, India

    10 publications · 304 citations

    10

    h-index

  3. SM
    S. Muthu

    Sri Venkateswara University, India

    12 publications · 688 citations

    10

    h-index

  4. AI
    Ahmad Irfan

    King Khalid University, Saudi Arabia

    7 publications · 244 citations

    7

    h-index

  5. YS
    Y. Shyma Mary

    Princess Nourah bint Abdulrahman University, Saudi Arabia

    8 publications · 262 citations

    6

    h-index

1–5 of 800

Institutions

363

  1. King Saud University

    Riyadh, Saudi Arabia

    11 h-index

    21 publications

    553 citations

  2. Bharathidasan University

    Tiruchchirappalli, India

    10 h-index

    23 publications

    740 citations

  3. King Khalid University

    Abhā, Saudi Arabia

    10 h-index

    12 publications

    381 citations

  4. Saveetha University

    Chennai, India

    7 h-index

    11 publications

    279 citations

  5. Fatima Mata National College

    Kollam, India

    7 h-index

    14 publications

    619 citations

  6. University of Novi Sad

    Novi Sad, Serbia

    6 h-index

    16 publications

    560 citations

  7. University of Monastir

    Monastir, Tunisia

    5 h-index

    11 publications

    928 citations

  8. University of Antwerp

    Antwerp, Belgium

    5 h-index

    5 publications

    174 citations

1–8 of 363

Venues

  1. Journal of Molecular Structure

    27 publications · 1.2K citations

    21

    h-index

  2. Journal of Molecular Liquids

    26 publications · 898 citations

    18

    h-index

  3. Journal of Chemical Information and Modeling

    JCIM · 14 publications · 1.1K citations

    14

    h-index

  4. Proteins Structure Function and Bioinformatics

    8 publications · 446 citations

    8

    h-index

  5. Journal of Computer-Aided Molecular Design

    6 publications · 322 citations

    6

    h-index

1–5